=== This is the CP2K Performance-Test === Updating 3f6365a39..e19d499b6 Fast-forward src/common/structure_factor_types.F | 12 +- src/common/timings_base_type.F | 34 +- src/common/timings_types.F | 18 +- src/cp2k_debug.F | 12 +- src/cp_subsys_methods.F | 5 +- src/energy_corrections.F | 12 +- src/eri_mme/eri_mme_types.F | 56 +-- src/force_env_methods.F | 9 +- src/motion/averages_types.F | 4 +- src/motion/gopt_f77_methods.F | 11 +- src/mp2_cphf.F | 8 +- src/preconditioner.F | 84 +++- src/preconditioner_makes.F | 6 +- src/pw_env/gaussian_gridlevels.F | 33 +- src/pw_env/pw_env_types.F | 28 +- src/pw_env/rs_pw_interface.F | 8 +- src/qs_density_matrices.F | 35 +- src/qs_kind_types.F | 8 +- src/qs_linres_methods.F | 68 ++- src/qs_scf_diagonalization.F | 3 +- src/response_solver.F | 49 +- src/rpa_im_time_force_methods.F | 5 +- src/subsys/atomic_kind_types.F | 9 +- src/subsys/atprop_types.F | 37 +- src/subsys/cell_types.F | 19 +- src/subsys/colvar_types.F | 455 ++++++++---------- src/subsys/cp_subsys_types.F | 11 +- src/subsys/damping_dipole_types.F | 35 +- src/subsys/external_potential_types.F | 834 +++++++++++++-------------------- src/subsys/force_field_kind_types.F | 101 ++-- src/subsys/molecule_kind_types.F | 253 ++++------ src/subsys/molecule_types.F | 120 +++-- src/subsys/multipole_types.F | 17 +- src/subsys/particle_types.F | 27 +- src/subsys/shell_potential_types.F | 26 +- src/subsys/virial_types.F | 50 +- tests/QS/regtest-mp2-grad-2/TEST_FILES | 2 +- tests/TEST_DIRS | 10 +- tools/conventions/conventions.supp | 60 --- 39 files changed, 1087 insertions(+), 1487 deletions(-) Current branch master is up to date. Already up to date. Current branch master is up to date. GIT Revision: e19d499b6491daad1212c568ee67f1490bf079c2 ################# ARCHITECTURE FILE ################## #!/bin/bash # # CP2K arch file for Cray-XC50 (Piz Daint, CSCS, GPU partition) # # Tested with: GNU 9.3.0, Cray-MPICH 7.7.18, Cray-libsci 20.09.1, Cray-FFTW 3.3.8.10, # COSMA 2.6.2, ELPA 2022.11.001, LIBINT 2.6.0, LIBPEXSI 1.2.0, # LIBXC 6.1.0, LIBVORI 220621, LIBXSMM 1.17, PLUMED 2.8.1, # SIRIUS 7.4.3, SPGLIB 1.16.2 # # Usage: Source this arch file and then run make as instructed. # A full toolchain installation is performed as default. # Replace or adapt the "module add" commands below if needed. # # Author: Matthias Krack (03.02.2023) # # \ if [ "${0}" = "${BASH_SOURCE}" ]; then \ echo "ERROR: Script ${0##*/} must be sourced"; \ echo "Usage: source ${0##*/}"; \ exit 1; \ fi; \ this_file=${BASH_SOURCE##*/}; \ if [ -n "${1}" ]; then \ gcc_version="${1}"; \ else \ gcc_version="9.3.0"; \ fi; \ module add daint-gpu; \ module rm PrgEnv-cray; \ module add PrgEnv-gnu; \ module rm gcc; \ module add gcc/${gcc_version}; \ module add cray-fftw/3.3.8.10; \ module add cudatoolkit; \ echo "Expected setup:"; \ echo " cray-mpich/7.7.18"; \ echo " craype-haswell"; \ echo " daint-gpu/21.09"; \ echo " craype/2.7.10"; \ echo " cray-libsci/20.09.1"; \ echo " PrgEnv-gnu/6.0.10"; \ echo " gcc/${gcc_version}"; \ echo " cray-fftw/3.3.8.10"; \ echo " cudatoolkit/11.0.2_3.38-8.1__g5b73779"; \ module list; \ module -f save cp2k_gpu_gnu_psmp; \ echo "To load the required modules in your batch job script, use:"; \ echo " module restore cp2k_gpu_gnu_psmp"; \ cd tools/toolchain; \ ./install_cp2k_toolchain.sh --enable-cuda=yes --gpu-ver=P100 -j${maxtasks} --no-arch-files --with-gcc=system --with-libvdwxc --with-pexsi --with-plumed; \ cd ../..; \ printf "Sourcing ${PWD}/tools/toolchain/install/setup ... "; \ source ${PWD}/tools/toolchain/install/setup; \ printf "done\n"; \ echo "Check the output above for error messages and consistency!"; \ echo "If everything is OK, you can build a CP2K production binary with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.}"; \ echo "Alternatively, you can add further checks, e.g. for regression testing, with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} DO_CHECKS=yes"; \ echo "or build CP2K as a library with"; \ echo " make -j ARCH=${this_file%.*} VERSION=${this_file##*.} libcp2k"; \ return # Set options DO_CHECKS := no USE_ACC := yes USE_COSMA := 2.6.2 USE_ELPA := 2022.11.001 USE_LIBINT := 2.6.0 USE_LIBPEXSI := 1.2.0 USE_LIBVORI := 220621 USE_LIBXC := 6.1.0 USE_LIBXSMM := 1.17 USE_PLUMED := 2.8.1 #USE_QUIP := 0.9.10 USE_SIRIUS := 7.4.3 USE_SPGLIB := 1.16.2 # Only needed for SIRIUS LIBVDWXC_VER := 0.4.0 SPFFT_VER := 1.0.6 SPLA_VER := 1.5.4 HDF5_VER := 1.12.0 # Only needed for LIBPEXSI SCOTCH_VER := 6.0.0 SUPERLU_VER := 6.1.0 LMAX := 5 MAX_CONTR := 4 GPUVER := P100 OFFLOAD_TARGET := cuda CC := cc CXX := CC OFFLOAD_CC := nvcc FC := ftn LD := ftn AR := ar -r # cc, CC, and ftn include already the proper -march flag CFLAGS := -O2 -fopenmp -fopenmp-simd -ftree-vectorize -funroll-loops -g DFLAGS := -D__parallel DFLAGS += -D__SCALAPACK DFLAGS += -D__FFTW3 DFLAGS += -D__MAX_CONTR=$(strip $(MAX_CONTR)) INSTALL_PATH := $(PWD)/tools/toolchain/install ifeq ($(DO_CHECKS), yes) DFLAGS += -D__CHECK_DIAG endif ifeq ($(USE_ACC), yes) DFLAGS += -D__DBCSR_ACC DFLAGS += -D__OFFLOAD_CUDA # Possibly no performance gain with PW_CUDA currently DFLAGS += -D__NO_OFFLOAD_PW endif ifneq ($(USE_PLUMED),) USE_PLUMED := $(strip $(USE_PLUMED)) PLUMED_LIB := $(INSTALL_PATH)/plumed-$(USE_PLUMED)/lib DFLAGS += -D__PLUMED2 USE_GSL := 2.7 LIBS += $(PLUMED_LIB)/libplumed.a endif ifneq ($(USE_ELPA),) USE_ELPA := $(strip $(USE_ELPA)) TARGET := nvidia ELPA_INC := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/include/elpa-$(USE_ELPA) ELPA_LIB := $(INSTALL_PATH)/elpa-$(USE_ELPA)/$(TARGET)/lib CFLAGS += -I$(ELPA_INC)/elpa -I$(ELPA_INC)/modules DFLAGS += -D__ELPA ifeq ($(TARGET), nvidia) DFLAGS += -D__ELPA_NVIDIA_GPU endif LIBS += $(ELPA_LIB)/libelpa.a endif ifneq ($(USE_QUIP),) USE_QUIP := $(strip $(USE_QUIP)) QUIP_INC := $(INSTALL_PATH)/quip-$(USE_QUIP)/include QUIP_LIB := $(INSTALL_PATH)/quip-$(USE_QUIP)/lib CFLAGS += -I$(QUIP_INC) DFLAGS += -D__QUIP LIBS += $(QUIP_LIB)/libquip_core.a LIBS += $(QUIP_LIB)/libatoms.a LIBS += $(QUIP_LIB)/libFoX_sax.a LIBS += $(QUIP_LIB)/libFoX_common.a LIBS += $(QUIP_LIB)/libFoX_utils.a LIBS += $(QUIP_LIB)/libFoX_fsys.a endif ifneq ($(USE_LIBPEXSI),) USE_LIBPEXSI := $(strip $(USE_LIBPEXSI)) SCOTCH_VER := $(strip $(SCOTCH_VER)) SUPERLU_VER := $(strip $(SUPERLU_VER)) LIBPEXSI_INC := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/include LIBPEXSI_LIB := $(INSTALL_PATH)/pexsi-$(USE_LIBPEXSI)/lib SCOTCH_INC := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/include SCOTCH_LIB := $(INSTALL_PATH)/scotch-$(SCOTCH_VER)/lib SUPERLU_INC := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/include SUPERLU_LIB := $(INSTALL_PATH)/superlu_dist-$(SUPERLU_VER)/lib CFLAGS += -I$(LIBPEXSI_INC) -I$(SCOTCH_INC) -I$(SUPERLU_INC) DFLAGS += -D__LIBPEXSI LIBS += $(LIBPEXSI_LIB)/libpexsi.a LIBS += $(SUPERLU_LIB)/libsuperlu_dist.a LIBS += $(SCOTCH_LIB)/libptscotchparmetis.a LIBS += $(SCOTCH_LIB)/libptscotch.a LIBS += $(SCOTCH_LIB)/libptscotcherr.a LIBS += $(SCOTCH_LIB)/libscotchmetis.a LIBS += $(SCOTCH_LIB)/libscotch.a endif ifneq ($(USE_LIBVORI),) USE_LIBVORI := $(strip $(USE_LIBVORI)) LIBVORI_LIB := $(INSTALL_PATH)/libvori-$(USE_LIBVORI)/lib DFLAGS += -D__LIBVORI LIBS += $(LIBVORI_LIB)/libvori.a endif ifneq ($(USE_LIBXC),) USE_LIBXC := $(strip $(USE_LIBXC)) LIBXC_INC := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/include LIBXC_LIB := $(INSTALL_PATH)/libxc-$(USE_LIBXC)/lib CFLAGS += -I$(LIBXC_INC) DFLAGS += -D__LIBXC LIBS += $(LIBXC_LIB)/libxcf03.a LIBS += $(LIBXC_LIB)/libxc.a endif ifneq ($(USE_LIBINT),) USE_LIBINT := $(strip $(USE_LIBINT)) LMAX := $(strip $(LMAX)) LIBINT_INC := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/include LIBINT_LIB := $(INSTALL_PATH)/libint-v$(USE_LIBINT)-cp2k-lmax-$(LMAX)/lib CFLAGS += -I$(LIBINT_INC) DFLAGS += -D__LIBINT LIBS += $(LIBINT_LIB)/libint2.a endif ifneq ($(USE_SPGLIB),) USE_SPGLIB := $(strip $(USE_SPGLIB)) SPGLIB_INC := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/include SPGLIB_LIB := $(INSTALL_PATH)/spglib-$(USE_SPGLIB)/lib CFLAGS += -I$(SPGLIB_INC) DFLAGS += -D__SPGLIB LIBS += $(SPGLIB_LIB)/libsymspg.a endif ifneq ($(USE_LIBXSMM),) USE_LIBXSMM := $(strip $(USE_LIBXSMM)) LIBXSMM_INC := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/include LIBXSMM_LIB := $(INSTALL_PATH)/libxsmm-$(USE_LIBXSMM)/lib CFLAGS += -I$(LIBXSMM_INC) DFLAGS += -D__LIBXSMM LIBS += $(LIBXSMM_LIB)/libxsmmf.a LIBS += $(LIBXSMM_LIB)/libxsmm.a endif ifneq ($(USE_SIRIUS),) USE_SIRIUS := $(strip $(USE_SIRIUS)) HDF5_VER := $(strip $(HDF5_VER)) HDF5_LIB := $(INSTALL_PATH)/hdf5-$(HDF5_VER)/lib LIBVDWXC_VER := $(strip $(LIBVDWXC_VER)) LIBVDWXC_INC := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/include LIBVDWXC_LIB := $(INSTALL_PATH)/libvdwxc-$(LIBVDWXC_VER)/lib SPFFT_VER := $(strip $(SPFFT_VER)) SPFFT_INC := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/include SPLA_VER := $(strip $(SPLA_VER)) SPLA_INC := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/include/spla ifeq ($(USE_ACC), yes) DFLAGS += -D__OFFLOAD_GEMM SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib/cuda SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib/cuda SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include/cuda SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib/cuda else SPFFT_LIB := $(INSTALL_PATH)/SpFFT-$(SPFFT_VER)/lib SPLA_LIB := $(INSTALL_PATH)/SpLA-$(SPLA_VER)/lib SIRIUS_INC := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/include SIRIUS_LIB := $(INSTALL_PATH)/sirius-$(USE_SIRIUS)/lib endif CFLAGS += -I$(LIBVDWXC_INC) CFLAGS += -I$(SPFFT_INC) CFLAGS += -I$(SPLA_INC) CFLAGS += -I$(SIRIUS_INC) DFLAGS += -D__HDF5 DFLAGS += -D__LIBVDWXC DFLAGS += -D__SPFFT DFLAGS += -D__SPLA DFLAGS += -D__SIRIUS LIBS += $(SIRIUS_LIB)/libsirius.a LIBS += $(SPLA_LIB)/libspla.a LIBS += $(SPFFT_LIB)/libspfft.a LIBS += $(LIBVDWXC_LIB)/libvdwxc.a LIBS += $(HDF5_LIB)/libhdf5.a endif ifneq ($(USE_COSMA),) USE_COSMA := $(strip $(USE_COSMA)) ifeq ($(USE_ACC), yes) USE_COSMA := $(USE_COSMA)-cuda endif COSMA_INC := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/include COSMA_LIB := $(INSTALL_PATH)/COSMA-$(USE_COSMA)/lib CFLAGS += -I$(COSMA_INC) DFLAGS += -D__COSMA LIBS += $(COSMA_LIB)/libcosma_prefixed_pxgemm.a LIBS += $(COSMA_LIB)/libcosma.a LIBS += $(COSMA_LIB)/libcosta_prefixed_scalapack.a LIBS += $(COSMA_LIB)/libcosta.a LIBS += $(COSMA_LIB)/libTiled-MM.a endif ifneq ($(USE_GSL),) USE_GSL := $(strip $(USE_GSL)) GSL_INC := $(INSTALL_PATH)/gsl-$(USE_GSL)/include GSL_LIB := $(INSTALL_PATH)/gsl-$(USE_GSL)/lib CFLAGS += -I$(GSL_INC) DFLAGS += -D__GSL LIBS += $(GSL_LIB)/libgsl.a endif CFLAGS += $(DFLAGS) CXXFLAGS := $(CFLAGS) -std=c++11 OFFLOAD_FLAGS := $(DFLAGS) -O3 -Xcompiler="-fopenmp" -arch sm_60 --std=c++11 FCFLAGS := $(CFLAGS) ifeq ($(shell [ $(shell gcc -dumpversion | cut -d. -f1) -gt 9 ] && echo yes), yes) FCFLAGS += -fallow-argument-mismatch endif FCFLAGS += -fbacktrace FCFLAGS += -ffree-form FCFLAGS += -ffree-line-length-none FCFLAGS += -fno-omit-frame-pointer FCFLAGS += -std=f2008 ifneq ($(CUDA_HOME),) CUDA_LIB := $(CUDA_HOME)/lib64 LDFLAGS := $(FCFLAGS) -L$(CUDA_LIB) -Wl,-rpath=$(CUDA_LIB) else LDFLAGS := $(FCFLAGS) endif LIBS += -lcusolver -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt LIBS += -lz -ldl -lpthread -lstdc++ # End ############### END ARCHITECTURE FILE ################ ===== TESTS (description) ===== ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-RPA.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-dRPA-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/01 job id: 45209663 --- Point --- name: 10 plot: h2o_32_ri_rpa_mp2 regex: Total RI-RPA Time= label: RI-RPA (8n/2r/6t) --- Point --- name: 11 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-RPA (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 RI-RPA/RI-MP2 correlation energy input file: benchmarks/QS_mp2_rpa/32-H2O/RI-MP2.inp required files: ['benchmarks/QS_mp2_rpa/32-H2O/BASIS_H2O', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32.xyz', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-PBE-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-HF-TZ.inp', 'benchmarks/QS_mp2_rpa/32-H2O/H2O-32-RI-MP2-TZ.inp'] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 15 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/02 job id: 45209664 --- Point --- name: 20 plot: h2o_32_ri_rpa_mp2 regex: Total MP2 Time= label: RI-MP2 (8n/6r/2t) --- Point --- name: 21 plot: h2o_32_ri_rpa_mp2_mem regex: Estimated peak process memory label: RI-MP2 (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/03 job id: 45209666 --- Point --- name: 100 plot: h2o_64_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 101 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/04 job id: 45209667 --- Point --- name: 102 plot: h2o_64_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 103 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/05 job id: 45209670 --- Point --- name: 104 plot: h2o_64_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 105 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/06 job id: 45209672 --- Point --- name: 106 plot: h2o_64_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 107 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/07 job id: 45209674 --- Point --- name: 108 plot: h2o_64_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 109 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-64 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-64.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 5 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/08 job id: 45209677 --- Point --- name: 110 plot: h2o_64_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 111 plot: h2o_64_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/09 job id: 45209679 --- Point --- name: 200 plot: h2o_128_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 201 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/10 job id: 45209687 --- Point --- name: 202 plot: h2o_128_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 203 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/11 job id: 45209688 --- Point --- name: 204 plot: h2o_128_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 205 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/12 job id: 45209691 --- Point --- name: 206 plot: h2o_128_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 207 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/13 job id: 45209694 --- Point --- name: 208 plot: h2o_128_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 209 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-128 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-128.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/14 job id: 45209695 --- Point --- name: 210 plot: h2o_128_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 211 plot: h2o_128_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/15 job id: 45209698 --- Point --- name: 400 plot: h2o_256_md regex: CP2K label: (8n/12r/1t) --- Point --- name: 401 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/16 job id: 45209702 --- Point --- name: 402 plot: h2o_256_md regex: CP2K label: (8n/6r/2t) --- Point --- name: 403 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/17 job id: 45209706 --- Point --- name: 404 plot: h2o_256_md regex: CP2K label: (8n/4r/3t) --- Point --- name: 405 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/18 job id: 45209707 --- Point --- name: 406 plot: h2o_256_md regex: CP2K label: (8n/3r/4t) --- Point --- name: 407 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/19 job id: 45209709 --- Point --- name: 408 plot: h2o_256_md regex: CP2K label: (8n/2r/6t) --- Point --- name: 409 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-256 test - DBCSR dominated (MPI/OMP) input file: benchmarks/QS/H2O-256.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 30 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/20 job id: 45209710 --- Point --- name: 410 plot: h2o_256_md regex: CP2K label: (8n/1r/12t) --- Point --- name: 411 plot: h2o_256_md_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/21 job id: 45209717 --- Point --- name: 500 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/12r/1t) --- Point --- name: 501 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 6 # threads/rank = 2 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/22 job id: 45209720 --- Point --- name: 502 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/6r/2t) --- Point --- name: 503 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/6r/2t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 4 # threads/rank = 3 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/23 job id: 45209722 --- Point --- name: 504 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/4r/3t) --- Point --- name: 505 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/4r/3t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 3 # threads/rank = 4 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/24 job id: 45209726 --- Point --- name: 506 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/3r/4t) --- Point --- name: 507 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/3r/4t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 2 # threads/rank = 6 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/25 job id: 45209730 --- Point --- name: 508 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/2r/6t) --- Point --- name: 509 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/2r/6t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: H2O-32 (NREP 3) linear scaling test (864 H2O) input file: benchmarks/QS_DM_LS/H2O-dft-ls.inp required files: [] output file: result.log # nodes = 8 # ranks/node = 1 # threads/rank = 12 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/26 job id: 45209732 --- Point --- name: 510 plot: h2o_32_nrep3_ls regex: CP2K label: (8n/1r/12t) --- Point --- name: 511 plot: h2o_32_nrep3_ls_mem regex: Estimated peak process memory label: (8n/1r/12t) ~~~~~~~ END TEST ~~~~~~~ ~~~~~~~~~ TEST ~~~~~~~~~ description: 512 H2O (4 NVE MD steps on 64 nodes) input file: benchmarks/QS/00512_H2O/H2O-512_md.inp required files: [] output file: result.log # nodes = 64 # ranks/node = 12 # threads/rank = 1 nrepeat = 1 time[min] = 10 run dir: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/27 job id: 45209739 --- Point --- name: 601 plot: h2o_512_md regex: CP2K label: (64n/12r/1t) --- Point --- name: 602 plot: h2o_512_md_mem regex: Estimated peak process memory label: (64n/12r/1t) ~~~~~~~ END TEST ~~~~~~~ === END TESTS (description) === ===== PLOTS (description) ===== ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_ri_rpa_mp2_mem", title="32 H2O molecules (RI-MP2, RI-RPA)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_64_md_mem", title="64 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_128_md_mem", title="128 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_256_md_mem", title="256 H2O molecules (10 MD steps)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_32_nrep3_ls_mem", title="864 H2O molecules (LS SCF)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Time [s]" ~~~~~~~~~ PLOT ~~~~~~~~~ Plot: name="h2o_512_md_mem", title="512 H2O (4 NVE MD steps on 64 nodes)", xlabel="Revision", ylabel="Est. peak process memory [MiB]" === END PLOTS (description) === ============ RESULTS ============ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/01/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 15 177869. MP_Allreduce 344 9. MP_Sync 3 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.037 139.492 139.493 farming_run 1 2.0 138.963 138.964 139.454 139.457 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 4194304 0.0% 0.0% 100.0% flops 14 x 32 x 32 154140672 0.0% 0.0% 100.0% flops 29 x 32 x 32 159645696 0.0% 0.0% 100.0% flops 14 x 14 x 32 208732160 0.0% 0.0% 100.0% flops 29 x 14 x 32 212860928 0.0% 0.0% 100.0% flops 14 x 29 x 32 212860928 0.0% 0.0% 100.0% flops 29 x 29 x 32 227352576 0.0% 0.0% 100.0% flops 14 x 32 x 14 896801644032 0.0% 0.0% 100.0% flops 29 x 32 x 14 928925089792 0.0% 0.0% 100.0% flops 14 x 32 x 29 928925089792 0.0% 0.0% 100.0% flops 29 x 32 x 29 962100985856 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693169221632 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753639550976 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.164741E+12 0.0% 0.0% 100.0% flops max/rank 447.801317E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249492158 0.0% 0.0% 100.0% number of processed stacks 164328 0.0% 0.0% 100.0% average stack size 0.0 0.0 1518.3 marketing flops 7.165779E+12 ------------------------------------------------------------------------------- # multiplications 1160 max memory usage/rank 1.466749E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 2592 MPI messages size (bytes): total size 1.140326E+09 min size 0.000000E+00 max size 1.663488E+06 average size 439.940750E+03 MPI breakdown and total messages size (bytes): size <= 128 132 0 128 < size <= 8192 348 2850816 8192 < size <= 32768 0 0 32768 < size <= 131072 1536 179306496 131072 < size <= 4194304 576 958169088 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 2308 54. MP_Alltoall 4670 822215. MP_ISend 2604 90577. MP_IRecv 2604 90574. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 231 1098811. MP_Allreduce 491 2254389. MP_Sync 25 MP_Alltoall 38 9316958. MP_SendRecv 120 384007. MP_ISendRecv 45 235435. MP_Wait 191 MP_comm_split 10 MP_ISend 127 3867574. MP_IRecv 127 3866554. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.011 0.026 120.068 120.069 qs_energies 1 2.0 0.000 0.000 119.871 119.872 mp2_main 1 3.0 0.000 0.000 117.733 117.734 mp2_gpw_main 1 4.0 0.020 0.026 116.587 116.588 mp2_ri_gpw_compute_in 1 5.0 0.172 0.173 93.878 94.320 mp2_ri_gpw_compute_in_loop 1 6.0 0.004 0.004 55.489 55.932 mp2_eri_3c_integrate_gpw 272 7.0 0.152 0.167 41.804 47.209 get_2c_integrals 1 6.0 0.000 0.001 37.589 38.216 integrate_v_rspace 273 8.0 0.437 0.449 25.126 30.232 pw_transfer 6555 10.6 0.372 0.389 27.379 28.336 fft_wrap_pw1pw2 5465 11.4 0.045 0.047 26.039 26.873 grid_integrate_task_list 273 9.0 20.936 26.522 20.936 26.522 fft_wrap_pw1pw2_100 2178 12.4 1.181 1.430 23.555 24.391 rpa_ri_compute_en 1 5.0 2.489 3.578 22.599 22.769 compute_2c_integrals 1 7.0 0.002 0.003 19.798 19.800 compute_2c_integrals_loop_lm 1 8.0 0.002 0.004 18.850 19.470 mp2_eri_2c_integrate_gpw 1 9.0 2.391 2.444 18.848 19.467 cp_fm_cholesky_decompose 12 8.2 17.800 18.423 17.800 18.423 cholesky_decomp 1 7.0 0.000 0.000 16.628 17.244 fft3d_s 5443 13.4 16.131 16.716 16.153 16.738 ao_to_mo_and_store_B_mult_1 272 7.0 10.855 15.582 10.855 15.582 calculate_wavefunction 272 8.0 5.471 5.615 12.598 13.209 rpa_num_int 1 6.0 0.001 0.021 10.675 10.675 rpa_num_int_RPA_matrix_operati 8 7.0 0.000 0.000 10.601 10.633 calc_mat_Q 8 8.0 0.000 0.000 9.388 9.483 contract_S_to_Q 8 9.0 0.000 0.000 8.813 8.904 calc_potential_gpw 544 9.5 0.005 0.006 8.268 8.648 mp2_eri_2c_integrate_gpw_pot_l 272 10.0 0.001 0.002 8.194 8.602 potential_pw2rs 545 10.0 0.107 0.109 7.659 8.483 parallel_gemm_fm 14 9.1 0.000 0.000 8.404 8.482 parallel_gemm_fm_cosma 14 10.1 8.403 8.482 8.403 8.482 create_integ_mat 1 6.0 0.006 0.008 7.808 7.808 collocate_single_gaussian 272 10.0 0.040 0.042 7.446 7.766 array2fm 1 7.0 0.000 0.000 6.696 7.158 mp_comm_split_direct 6 7.0 2.173 5.283 2.173 5.283 pw_scatter_s 2720 13.7 4.434 4.682 4.434 4.682 pw_gather_s 2722 13.2 3.876 4.314 3.876 4.314 array2fm_buffer_send 1 8.0 2.928 3.063 2.928 3.063 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="10", plot="h2o_32_ri_rpa_mp2", label="RI-RPA (8n/2r/6t)", y=116.587277, yerr=0.000000 PlotPoint: name="11", plot="h2o_32_ri_rpa_mp2_mem", label="RI-RPA (8n/2r/6t)", y=2737.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/02/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 1 12. MP_Allreduce 19 21. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 22 205321. MP_Allreduce 344 10. MP_Sync 4 MP_comm_split 1 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.027 0.038 400.345 400.346 farming_run 1 2.0 399.643 399.646 400.310 400.311 ------------------------------------------------------------------------------- @@@@@@@@@@ Run number: 2 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 16777216 0.0% 0.0% 100.0% flops 14 x 32 x 32 565182464 0.0% 0.0% 100.0% flops 29 x 32 x 32 585367552 0.0% 0.0% 100.0% flops 14 x 14 x 32 626196480 0.0% 0.0% 100.0% flops 29 x 14 x 32 638582784 0.0% 0.0% 100.0% flops 14 x 29 x 32 638582784 0.0% 0.0% 100.0% flops 29 x 29 x 32 682057728 0.0% 0.0% 100.0% flops 14 x 32 x 14 897827141120 0.0% 0.0% 100.0% flops 29 x 32 x 14 929989394432 0.0% 0.0% 100.0% flops 14 x 32 x 29 929989394432 0.0% 0.0% 100.0% flops 29 x 32 x 29 963203301376 0.0% 0.0% 100.0% flops 32 x 32 x 14 1693481172992 0.0% 0.0% 100.0% flops 32 x 32 x 29 1753962643456 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 7.172206E+12 0.0% 0.0% 100.0% flops max/rank 150.696064E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 249788822 0.0% 0.0% 100.0% number of processed stacks 98736 0.0% 0.0% 100.0% average stack size 0.0 0.0 2529.9 marketing flops 7.174951E+12 ------------------------------------------------------------------------------- # multiplications 1140 max memory usage/rank 1.225589E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 61440 MPI messages size (bytes): total size 6.073508E+09 min size 0.000000E+00 max size 642.960000E+03 average size 98.852664E+03 MPI breakdown and total messages size (bytes): size <= 128 32004 0 128 < size <= 8192 1820 14909440 8192 < size <= 32768 0 0 32768 < size <= 131072 18640 1081442304 131072 < size <= 4194304 8976 4977156096 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 1003 44. MP_Alltoall 1797 713538. MP_ISend 3686 54943. MP_IRecv 3622 54292. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 12 MP_Bcast 744 385880. MP_Allreduce 1941 22272. MP_Sync 37 MP_Alltoall 77 2368424. MP_SendRecv 2876 2171486. MP_ISendRecv 1034 172620. MP_Wait 1346 MP_comm_split 7 MP_ISend 264 362227. MP_IRecv 264 362718. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.049 210.394 210.395 qs_energies 1 2.0 0.000 0.000 210.124 210.146 scf_env_do_scf 1 3.0 0.000 0.000 106.815 106.815 qs_ks_update_qs_env 5 5.0 0.000 0.000 105.908 105.916 rebuild_ks_matrix 4 6.0 0.000 0.000 105.896 105.904 qs_ks_build_kohn_sham_matrix 4 7.0 0.057 0.065 105.896 105.904 hfx_ks_matrix 4 8.0 0.001 0.001 105.508 105.512 integrate_four_center 4 9.0 0.145 0.459 105.507 105.511 mp2_main 1 3.0 0.000 0.000 103.016 103.039 mp2_gpw_main 1 4.0 0.038 0.065 102.122 102.146 integrate_four_center_main 4 10.0 0.100 0.592 96.758 99.616 integrate_four_center_bin 262 11.0 96.658 99.419 96.658 99.419 init_scf_loop 1 4.0 0.000 0.000 92.567 92.567 mp2_ri_gpw_compute_in 1 5.0 0.066 0.078 75.145 76.251 mp2_ri_gpw_compute_in_loop 1 6.0 0.002 0.002 54.568 55.668 mp2_eri_3c_integrate_gpw 91 7.0 0.144 0.163 42.091 47.401 integrate_v_rspace 95 8.0 0.402 0.582 28.450 33.613 pw_transfer 2240 10.6 0.144 0.187 29.959 30.489 fft_wrap_pw1pw2 1868 11.4 0.018 0.023 28.957 29.532 grid_integrate_task_list 95 9.0 23.726 29.100 23.726 29.100 mp2_ri_gpw_compute_en 1 5.0 0.081 0.105 26.826 28.568 fft_wrap_pw1pw2_100 730 12.4 1.290 1.494 26.662 27.205 ao_to_mo_and_store_B_mult_1 91 7.0 10.790 26.224 10.790 26.224 mp2_ri_gpw_compute_en_RI_loop 1 6.0 1.840 1.887 25.007 25.018 get_2c_integrals 1 6.0 0.000 0.015 20.469 20.519 compute_2c_integrals 1 7.0 0.010 0.022 19.445 19.457 compute_2c_integrals_loop_lm 1 8.0 0.004 0.008 18.914 19.289 mp2_eri_2c_integrate_gpw 1 9.0 1.740 1.897 18.911 19.288 fft3d_s 1823 13.4 18.436 18.679 18.450 18.692 scf_env_do_scf_inner_loop 4 4.0 0.000 0.011 14.245 14.245 calculate_wavefunction 91 8.0 2.024 2.055 9.753 9.947 mp2_ri_gpw_compute_en_expansio 172 7.0 0.557 0.582 8.757 9.287 potential_pw2rs 186 10.0 0.034 0.037 8.660 9.273 local_gemm 172 8.0 8.200 8.729 8.200 8.729 mp2_eri_2c_integrate_gpw_pot_l 91 10.0 0.001 0.001 8.268 8.579 mp2_ri_gpw_compute_en_comm 22 7.0 0.493 0.511 8.011 8.291 calc_potential_gpw 182 9.5 0.002 0.003 7.930 8.206 collocate_single_gaussian 91 10.0 0.016 0.019 7.902 8.139 mp_sync 37 10.5 3.394 7.256 3.394 7.256 mp2_ri_gpw_compute_en_ener 172 7.0 6.353 6.443 6.353 6.443 mp_sendrecv_dm3 2068 8.0 6.059 6.339 6.059 6.339 pw_gather_s 912 13.2 4.907 5.402 4.907 5.402 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="20", plot="h2o_32_ri_rpa_mp2", label="RI-MP2 (8n/6r/2t)", y=102.137429, yerr=0.000000 PlotPoint: name="21", plot="h2o_32_ri_rpa_mp2_mem", label="RI-MP2 (8n/6r/2t)", y=1513.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/03/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 29.277748E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 5055360 0.0% 0.0% 100.0% average stack size 0.0 0.0 29.1 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 452.128768E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 9436608 MPI messages size (bytes): total size 333.233553E+09 min size 0.000000E+00 max size 315.840000E+03 average size 35.312852E+03 MPI breakdown and total messages size (bytes): size <= 128 4913240 0 128 < size <= 8192 1155432 9465298944 8192 < size <= 32768 1984512 54190407680 32768 < size <= 131072 551296 42776657920 131072 < size <= 4194304 832128 226802306368 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3683 62385. MP_Allreduce 10249 272. MP_Sync 530 MP_Alltoall 2083 578368. MP_SendRecv 22610 5520. MP_ISendRecv 22610 5520. MP_Wait 37876 MP_comm_split 50 MP_ISend 20771 42672. MP_IRecv 20771 42672. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.010 0.026 54.020 54.021 qs_mol_dyn_low 1 2.0 0.003 0.003 53.796 53.804 qs_forces 11 3.9 0.003 0.003 52.084 52.085 qs_energies 11 4.9 0.001 0.001 50.604 50.615 scf_env_do_scf 11 5.9 0.000 0.001 44.514 44.515 scf_env_do_scf_inner_loop 108 6.5 0.002 0.006 42.342 42.342 dbcsr_multiply_generic 2286 12.5 0.092 0.096 31.663 32.121 qs_scf_new_mos 108 7.5 0.000 0.001 31.734 31.994 qs_scf_loop_do_ot 108 8.5 0.000 0.001 31.733 31.994 ot_scf_mini 108 9.5 0.002 0.002 30.131 30.307 multiply_cannon 2286 13.5 0.182 0.191 25.192 26.951 velocity_verlet 10 3.0 0.001 0.002 26.855 26.873 multiply_cannon_loop 2286 14.5 1.446 1.554 24.395 26.145 ot_mini 108 10.5 0.001 0.001 17.722 17.967 qs_ot_get_derivative 108 11.5 0.001 0.001 14.895 15.085 mp_waitall_1 245248 16.5 7.640 13.876 7.640 13.876 multiply_cannon_metrocomm3 54864 15.5 0.070 0.076 5.331 12.424 multiply_cannon_multrec 54864 15.5 4.380 6.880 7.545 11.053 qs_ot_get_p 119 10.4 0.001 0.001 8.077 8.330 rebuild_ks_matrix 119 8.3 0.000 0.000 8.138 8.272 qs_ks_build_kohn_sham_matrix 119 9.3 0.010 0.011 8.137 8.272 qs_ks_update_qs_env 119 7.6 0.001 0.001 7.188 7.309 multiply_cannon_sync_h2d 54864 15.5 6.064 6.609 6.064 6.609 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 5.165 5.847 mp_sum_l 7207 12.9 4.300 5.845 4.300 5.845 qs_ot_p2m_diag 50 11.0 0.004 0.006 5.312 5.340 init_scf_run 11 5.9 0.000 0.001 4.849 4.850 scf_env_initial_rho_setup 11 6.9 0.000 0.001 4.849 4.849 sum_up_and_integrate 119 10.3 0.012 0.014 4.713 4.721 integrate_v_rspace 119 11.3 0.002 0.003 4.701 4.710 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 4.584 4.675 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.506 4.662 calculate_rho_elec 119 8.7 0.012 0.017 4.506 4.662 cp_dbcsr_syevd 50 12.0 0.011 0.027 4.619 4.620 dbcsr_mm_accdrv_process 76910 16.1 1.086 1.822 3.087 4.419 cp_fm_diag_elpa 50 13.0 0.000 0.000 4.350 4.359 cp_fm_redistribute_end 50 14.0 2.212 4.301 2.223 4.306 cp_fm_diag_elpa_base 50 14.0 2.074 4.177 2.080 4.180 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.121 3.356 apply_single 119 13.6 0.000 0.000 3.120 3.355 rs_pw_transfer 974 11.9 0.011 0.012 3.005 3.127 calculate_dm_sparse 119 9.5 0.000 0.001 2.822 2.956 multiply_cannon_metrocomm1 54864 15.5 0.054 0.059 1.507 2.926 calculate_first_density_matrix 1 7.0 0.000 0.000 2.684 2.689 density_rs2pw 119 9.7 0.004 0.005 2.563 2.688 ot_diis_step 108 11.5 0.006 0.006 2.616 2.617 jit_kernel_multiply 13 15.8 1.940 2.519 1.940 2.519 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.468 2.470 acc_transpose_blocks 54864 15.5 0.220 0.255 1.782 2.356 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.221 2.267 qs_ot_get_orbitals 108 10.5 0.000 0.000 2.146 2.196 init_scf_loop 11 6.9 0.000 0.000 2.148 2.149 pw_transfer 1439 11.6 0.053 0.058 2.050 2.144 grid_integrate_task_list 119 12.3 2.007 2.109 2.007 2.109 wfi_extrapolate 11 7.9 0.001 0.001 2.104 2.104 fft_wrap_pw1pw2 1201 12.6 0.007 0.007 1.974 2.071 potential_pw2rs 119 12.3 0.004 0.004 2.032 2.053 make_m2s 4572 13.5 0.053 0.056 1.863 1.922 fft3d_ps 1201 14.6 0.370 0.474 1.745 1.840 make_images 4572 14.5 0.132 0.138 1.781 1.840 mp_sum_d 4135 12.0 1.147 1.778 1.147 1.778 mp_sum_dm 438 4.9 1.722 1.771 1.722 1.771 md_write_output 11 3.9 0.018 1.686 0.019 1.700 md_output 10 3.0 0.000 0.000 0.021 1.697 update_particle_set 20 4.0 0.000 0.000 1.678 1.696 fft_wrap_pw1pw2_140 487 13.2 0.081 0.094 1.528 1.625 mp_alltoall_d11v 2130 13.8 1.346 1.596 1.346 1.596 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.390 1.405 mp_waitany 12084 13.8 1.269 1.399 1.269 1.399 grid_collocate_task_list 119 9.7 1.295 1.383 1.295 1.383 acc_transpose_blocks_kernels 54864 16.5 0.235 0.380 0.855 1.345 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="100", plot="h2o_64_md", label="(8n/12r/1t)", y=54.021000, yerr=0.000000 PlotPoint: name="101", plot="h2o_64_md_mem", label="(8n/12r/1t)", y=431.000000, yerr=1.414214 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/04/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 57.173320E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3066240 0.0% 0.0% 100.0% average stack size 0.0 0.0 47.9 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 488.009728E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2194560 MPI messages size (bytes): total size 310.646604E+09 min size 0.000000E+00 max size 1.145520E+06 average size 141.553031E+03 MPI breakdown and total messages size (bytes): size <= 128 724648 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 281952 4619501568 32768 < size <= 131072 494448 39143342080 131072 < size <= 4194304 440000 264807943488 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3672 62664. MP_Allreduce 10226 305. MP_Sync 54 MP_Alltoall 2060 1312512. MP_SendRecv 16779 37093. MP_ISendRecv 16779 37093. MP_Wait 23539 MP_comm_split 50 MP_ISend 5720 128509. MP_IRecv 5720 128509. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.033 40.060 40.063 qs_mol_dyn_low 1 2.0 0.003 0.006 39.625 39.752 qs_forces 11 3.9 0.003 0.004 39.561 39.562 qs_energies 11 4.9 0.002 0.008 37.870 37.874 scf_env_do_scf 11 5.9 0.003 0.017 32.496 32.497 scf_env_do_scf_inner_loop 108 6.5 0.011 0.026 29.982 29.985 dbcsr_multiply_generic 2286 12.5 0.099 0.102 22.069 22.419 qs_scf_new_mos 108 7.5 0.001 0.001 20.681 20.924 qs_scf_loop_do_ot 108 8.5 0.002 0.008 20.681 20.924 ot_scf_mini 108 9.5 0.005 0.019 19.798 19.989 multiply_cannon 2286 13.5 0.206 0.215 16.901 18.783 velocity_verlet 10 3.0 0.001 0.002 18.237 18.238 multiply_cannon_loop 2286 14.5 0.890 0.963 15.796 17.782 ot_mini 108 10.5 0.001 0.001 12.501 12.759 mp_waitall_1 200699 16.5 6.166 11.493 6.166 11.493 multiply_cannon_metrocomm3 27432 15.5 0.066 0.070 4.604 10.266 qs_ot_get_derivative 108 11.5 0.001 0.002 10.047 10.245 multiply_cannon_multrec 27432 15.5 1.991 4.498 5.949 8.796 rebuild_ks_matrix 119 8.3 0.000 0.000 7.264 7.407 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.020 7.264 7.406 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.423 6.553 dbcsr_mm_accdrv_process 47894 16.0 2.953 4.958 3.889 6.298 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 3.704 4.703 qs_ot_get_p 119 10.4 0.001 0.001 4.411 4.640 mp_sum_l 7207 12.9 2.285 4.419 2.285 4.419 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 3.172 4.400 apply_single 119 13.6 0.000 0.000 3.171 4.400 sum_up_and_integrate 119 10.3 0.024 0.029 4.245 4.255 integrate_v_rspace 119 11.3 0.002 0.003 4.221 4.234 init_scf_run 11 5.9 0.000 0.002 4.008 4.008 scf_env_initial_rho_setup 11 6.9 0.006 0.031 4.008 4.008 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.877 3.914 calculate_rho_elec 119 8.7 0.021 0.024 3.877 3.914 rs_pw_transfer 974 11.9 0.010 0.011 2.695 3.154 qs_ot_p2m_diag 50 11.0 0.009 0.012 2.978 2.997 multiply_cannon_sync_h2d 27432 15.5 2.205 2.804 2.205 2.804 density_rs2pw 119 9.7 0.004 0.005 2.205 2.679 make_m2s 4572 13.5 0.052 0.054 2.437 2.657 make_images 4572 14.5 0.200 0.237 2.350 2.569 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.550 2.551 init_scf_loop 11 6.9 0.001 0.007 2.492 2.492 calculate_first_density_matrix 1 7.0 0.002 0.013 2.481 2.488 ot_diis_step 108 11.5 0.013 0.028 2.405 2.419 jit_kernel_multiply 11 16.1 0.882 2.348 0.882 2.348 cp_fm_diag_elpa 50 13.0 0.000 0.000 2.230 2.231 cp_fm_redistribute_end 50 14.0 1.131 2.206 1.134 2.208 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 2.089 2.181 cp_fm_diag_elpa_base 50 14.0 1.043 2.113 1.070 2.159 calculate_dm_sparse 119 9.5 0.000 0.001 2.073 2.150 pw_transfer 1439 11.6 0.065 0.072 2.014 2.053 potential_pw2rs 119 12.3 0.006 0.006 1.966 1.978 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 1.922 1.963 acc_transpose_blocks 27432 15.5 0.109 0.113 1.211 1.954 grid_integrate_task_list 119 12.3 1.839 1.925 1.839 1.925 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.913 1.921 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.707 1.750 fft3d_ps 1201 14.6 0.515 0.565 1.624 1.658 prepare_preconditioner 11 7.9 0.000 0.000 1.534 1.562 make_preconditioner 11 8.9 0.000 0.003 1.534 1.562 fft_wrap_pw1pw2_140 487 13.2 0.079 0.086 1.506 1.548 make_images_data 4572 15.5 0.044 0.051 1.123 1.528 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.432 1.489 wfi_extrapolate 11 7.9 0.001 0.002 1.461 1.461 hybrid_alltoall_any 4725 16.4 0.051 0.112 0.975 1.447 grid_collocate_task_list 119 9.7 1.228 1.366 1.228 1.366 acc_transpose_blocks_kernels 27432 16.5 0.179 0.268 0.678 1.343 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.297 1.304 mp_allgather_i34 2286 14.5 0.538 1.294 0.538 1.294 mp_alltoall_d11v 2130 13.8 1.166 1.269 1.166 1.269 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.161 1.212 mp_sum_d 4135 12.0 0.708 1.175 0.708 1.175 qs_energies_init_hamiltonians 11 5.9 0.013 0.029 1.089 1.091 jit_kernel_transpose 5 15.5 0.499 1.079 0.499 1.079 multiply_cannon_metrocomm1 27432 15.5 0.031 0.035 0.364 1.056 rs_pw_transfer_RS2PW_140 130 11.5 0.143 0.172 0.572 1.026 mp_waitany 5720 13.7 0.548 1.006 0.548 1.006 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.899 0.912 mp_alltoall_z22v 1201 16.6 0.706 0.817 0.706 0.817 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="102", plot="h2o_64_md", label="(8n/6r/2t)", y=40.063000, yerr=0.000000 PlotPoint: name="103", plot="h2o_64_md_mem", label="(8n/6r/2t)", y=464.363636, yerr=1.553455 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/05/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 59.051995E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3143552 0.0% 0.0% 100.0% average stack size 0.0 0.0 46.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 521.797632E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 950976 MPI messages size (bytes): total size 203.844256E+09 min size 0.000000E+00 max size 1.638400E+06 average size 214.352688E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 253512 2076770304 8192 < size <= 32768 179424 2939682816 32768 < size <= 131072 181440 14863564800 131072 < size <= 4194304 330176 183964913216 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63497. MP_Allreduce 10075 307. MP_Sync 54 MP_Alltoall 1821 1607811. MP_SendRecv 11067 57667. MP_ISendRecv 11067 57667. MP_Wait 21987 MP_ISend 9880 92618. MP_IRecv 9880 92618. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.021 0.040 39.163 39.165 qs_mol_dyn_low 1 2.0 0.003 0.004 38.822 38.829 qs_forces 11 3.9 0.004 0.008 36.865 36.866 qs_energies 11 4.9 0.002 0.006 35.242 35.245 scf_env_do_scf 11 5.9 0.001 0.002 27.136 27.136 scf_env_do_scf_inner_loop 108 6.5 0.003 0.006 24.197 24.198 dbcsr_multiply_generic 2286 12.5 0.096 0.105 19.208 19.286 velocity_verlet 10 3.0 0.001 0.002 17.813 17.873 multiply_cannon 2286 13.5 0.200 0.245 15.710 16.447 multiply_cannon_loop 2286 14.5 0.628 0.658 14.890 15.677 qs_scf_new_mos 108 7.5 0.001 0.001 15.424 15.452 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.423 15.451 ot_scf_mini 108 9.5 0.002 0.003 14.695 14.713 ot_mini 108 10.5 0.001 0.001 8.908 8.923 qs_ot_get_derivative 108 11.5 0.002 0.003 7.392 7.410 rebuild_ks_matrix 119 8.3 0.000 0.000 7.044 7.070 qs_ks_build_kohn_sham_matrix 119 9.3 0.045 0.148 7.044 7.069 multiply_cannon_multrec 18288 15.5 1.949 2.845 6.831 7.038 init_scf_run 11 5.9 0.000 0.001 6.825 6.826 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.825 6.826 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.255 6.278 dbcsr_mm_accdrv_process 38222 16.0 3.872 5.380 4.798 5.583 calculate_first_density_matrix 1 7.0 0.001 0.004 5.010 5.012 sum_up_and_integrate 119 10.3 0.032 0.040 4.355 4.380 integrate_v_rspace 119 11.3 0.003 0.005 4.322 4.352 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 4.289 4.292 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.227 4.234 calculate_rho_elec 119 8.7 0.031 0.032 4.227 4.233 mp_waitall_1 158411 16.6 2.964 4.126 2.964 4.126 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 4.061 4.111 acc_transpose_blocks 18288 15.5 0.075 0.077 3.729 3.798 qs_ot_get_p 119 10.4 0.001 0.001 3.593 3.607 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.807 3.436 acc_transpose_blocks_kernels 18288 16.5 0.207 0.216 3.289 3.359 jit_kernel_transpose 5 15.6 3.082 3.154 3.082 3.154 rs_pw_transfer 974 11.9 0.009 0.010 2.832 3.066 density_rs2pw 119 9.7 0.012 0.072 2.690 2.939 init_scf_loop 11 6.9 0.001 0.005 2.913 2.913 multiply_cannon_metrocomm3 18288 15.5 0.043 0.045 1.471 2.539 pw_transfer 1439 11.6 0.066 0.072 2.473 2.507 qs_ot_p2m_diag 50 11.0 0.012 0.012 2.465 2.470 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.379 2.416 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.046 2.363 apply_single 119 13.6 0.000 0.000 2.046 2.363 cp_dbcsr_syevd 50 12.0 0.003 0.004 2.190 2.190 jit_kernel_multiply 11 15.8 0.873 2.105 0.873 2.105 fft3d_ps 1201 14.6 0.539 0.588 2.058 2.096 make_m2s 4572 13.5 0.044 0.045 1.945 2.088 potential_pw2rs 119 12.3 0.007 0.008 2.054 2.082 make_images 4572 14.5 0.190 0.203 1.861 2.002 mp_sum_dm 438 4.9 1.902 1.965 1.902 1.965 md_write_output 11 3.9 0.037 1.179 0.062 1.944 md_output 10 3.0 0.000 0.000 0.064 1.942 update_particle_set 20 4.0 0.000 0.001 1.880 1.941 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.899 1.908 cp_fm_diag_elpa_base 50 14.0 1.874 1.887 1.897 1.907 calculate_dm_sparse 119 9.5 0.000 0.001 1.890 1.904 grid_integrate_task_list 119 12.3 1.805 1.897 1.805 1.897 prepare_preconditioner 11 7.9 0.000 0.001 1.820 1.827 make_preconditioner 11 8.9 0.001 0.003 1.820 1.827 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.670 1.758 fft_wrap_pw1pw2_140 487 13.2 0.090 0.094 1.694 1.731 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.599 1.608 multiply_cannon_sync_h2d 18288 15.5 1.408 1.599 1.408 1.599 mp_sum_l 7207 12.9 1.175 1.514 1.175 1.514 ot_diis_step 108 11.5 0.011 0.011 1.484 1.484 grid_collocate_task_list 119 9.7 1.213 1.363 1.213 1.363 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.266 1.271 wfi_extrapolate 11 7.9 0.001 0.001 1.265 1.266 make_images_data 4572 15.5 0.044 0.047 0.878 1.048 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 1.015 1.015 mp_alltoall_z22v 1201 16.6 0.885 1.000 0.885 1.000 hybrid_alltoall_any 4725 16.4 0.055 0.112 0.754 0.937 mp_alltoall_d11v 2130 13.8 0.818 0.916 0.818 0.916 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.882 0.908 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.863 0.864 mp_waitany 9880 13.7 0.595 0.852 0.595 0.852 rs_pw_transfer_RS2PW_140 130 11.5 0.119 0.122 0.561 0.801 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="104", plot="h2o_64_md", label="(8n/4r/3t)", y=39.165000, yerr=0.000000 PlotPoint: name="105", plot="h2o_64_md_mem", label="(8n/4r/3t)", y=497.000000, yerr=1.651446 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/06/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 114.044384E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 3805952 0.0% 0.0% 100.0% average stack size 0.0 0.0 38.6 marketing flops 2.107592E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 557.780992E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1042416 MPI messages size (bytes): total size 150.443262E+09 min size 0.000000E+00 max size 1.188816E+06 average size 144.321719E+03 MPI breakdown and total messages size (bytes): size <= 128 228256 0 128 < size <= 8192 126888 1039466496 8192 < size <= 32768 191472 3137077248 32768 < size <= 131072 295800 25899827200 131072 < size <= 4194304 200000 120367247040 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63496. MP_Allreduce 10074 349. MP_Sync 54 MP_Alltoall 1582 2412273. MP_SendRecv 8211 74133. MP_ISendRecv 8211 74133. MP_Wait 16271 MP_ISend 7280 135929. MP_IRecv 7280 135929. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.017 0.034 36.106 36.108 qs_mol_dyn_low 1 2.0 0.003 0.004 35.767 35.773 qs_forces 11 3.9 0.003 0.005 35.016 35.018 qs_energies 11 4.9 0.001 0.007 33.286 33.292 scf_env_do_scf 11 5.9 0.001 0.001 28.059 28.060 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 24.633 24.633 velocity_verlet 10 3.0 0.002 0.002 18.510 18.541 dbcsr_multiply_generic 2286 12.5 0.098 0.101 17.999 18.102 qs_scf_new_mos 108 7.5 0.001 0.001 16.071 16.122 qs_scf_loop_do_ot 108 8.5 0.001 0.001 16.071 16.121 ot_scf_mini 108 9.5 0.002 0.003 15.146 15.199 multiply_cannon 2286 13.5 0.234 0.282 14.379 14.830 multiply_cannon_loop 2286 14.5 0.930 0.960 13.425 13.775 ot_mini 108 10.5 0.001 0.001 9.152 9.220 multiply_cannon_multrec 27432 15.5 2.324 3.024 8.603 8.967 qs_ot_get_derivative 108 11.5 0.001 0.002 7.354 7.407 dbcsr_mm_accdrv_process 47916 15.9 5.169 6.519 6.186 7.381 rebuild_ks_matrix 119 8.3 0.000 0.000 6.646 6.701 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.646 6.701 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.900 5.948 sum_up_and_integrate 119 10.3 0.035 0.038 3.852 3.860 integrate_v_rspace 119 11.3 0.003 0.003 3.817 3.825 init_scf_run 11 5.9 0.000 0.001 3.736 3.737 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.736 3.737 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.606 3.634 calculate_rho_elec 119 8.7 0.040 0.046 3.606 3.633 qs_ot_get_p 119 10.4 0.001 0.001 3.391 3.476 init_scf_loop 11 6.9 0.000 0.002 3.406 3.406 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.706 3.153 prepare_preconditioner 11 7.9 0.000 0.000 2.558 2.565 make_preconditioner 11 8.9 0.000 0.001 2.558 2.565 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.076 2.515 apply_single 119 13.6 0.000 0.000 2.076 2.515 make_full_inverse_cholesky 11 9.9 0.000 0.000 2.172 2.492 calculate_first_density_matrix 1 7.0 0.000 0.002 2.345 2.347 mp_waitall_1 137007 16.6 1.770 2.328 1.770 2.328 make_m2s 4572 13.5 0.054 0.056 2.198 2.328 rs_pw_transfer 974 11.9 0.009 0.010 2.111 2.315 make_images 4572 14.5 0.271 0.330 2.092 2.219 density_rs2pw 119 9.7 0.004 0.004 2.021 2.215 pw_transfer 1439 11.6 0.065 0.071 2.148 2.187 qs_ot_p2m_diag 50 11.0 0.015 0.023 2.120 2.129 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.055 2.099 calculate_dm_sparse 119 9.5 0.000 0.001 2.028 2.079 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.926 1.954 grid_integrate_task_list 119 12.3 1.833 1.897 1.833 1.897 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.882 1.884 jit_kernel_multiply 10 15.9 0.955 1.881 0.955 1.881 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.811 1.812 fft3d_ps 1201 14.6 0.563 0.627 1.729 1.765 ot_diis_step 108 11.5 0.012 0.012 1.758 1.758 fft_wrap_pw1pw2_140 487 13.2 0.089 0.096 1.703 1.752 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.717 1.729 potential_pw2rs 119 12.3 0.008 0.010 1.601 1.604 mp_sum_l 7207 12.9 0.998 1.588 0.998 1.588 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.569 1.579 cp_fm_diag_elpa_base 50 14.0 1.534 1.551 1.567 1.576 acc_transpose_blocks 27432 15.5 0.113 0.116 1.476 1.498 grid_collocate_task_list 119 9.7 1.222 1.357 1.222 1.357 wfi_extrapolate 11 7.9 0.001 0.001 1.337 1.337 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.222 1.229 qs_energies_init_hamiltonians 11 5.9 0.001 0.005 1.216 1.218 multiply_cannon_metrocomm3 27432 15.5 0.038 0.039 0.688 1.189 cp_fm_upper_to_full 72 14.2 0.806 1.144 0.806 1.144 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.091 1.111 multiply_cannon_sync_h2d 27432 15.5 0.998 1.095 0.998 1.095 make_images_data 4572 15.5 0.044 0.048 0.876 1.025 dbcsr_complete_redistribute 329 12.2 0.118 0.141 0.749 1.022 hybrid_alltoall_any 4725 16.4 0.062 0.150 0.745 0.950 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.001 0.793 0.873 acc_transpose_blocks_kernels 27432 16.5 0.265 0.272 0.849 0.866 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.835 0.840 mp_alltoall_d11v 2130 13.8 0.713 0.837 0.713 0.837 copy_fm_to_dbcsr 176 11.2 0.001 0.001 0.549 0.816 mp_alltoall_z22v 1201 16.6 0.749 0.795 0.749 0.795 cp_fm_cholesky_invert 11 10.9 0.762 0.765 0.762 0.765 mp_sum_dm 438 4.9 0.722 0.761 0.722 0.761 mp_waitany 7280 13.7 0.552 0.760 0.552 0.760 rs_pw_transfer_RS2PW_140 130 11.5 0.107 0.115 0.562 0.759 qs_env_update_s_mstruct 11 6.9 0.001 0.008 0.705 0.742 md_write_output 11 3.9 0.031 0.725 0.032 0.739 md_output 10 3.0 0.000 0.000 0.034 0.736 update_particle_set 20 4.0 0.000 0.000 0.703 0.735 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="106", plot="h2o_64_md", label="(8n/3r/4t)", y=36.108000, yerr=0.000000 PlotPoint: name="107", plot="h2o_64_md_mem", label="(8n/3r/4t)", y=528.454545, yerr=4.418219 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/07/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 117.977176E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1384136 0.0% 0.0% 100.0% average stack size 0.0 0.0 106.2 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 601.985024E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 219456 MPI messages size (bytes): total size 97.042514E+09 min size 0.000000E+00 max size 3.276800E+06 average size 442.195750E+03 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 101892 3336634368 32768 < size <= 131072 0 0 131072 < size <= 4194304 116112 93705670464 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8156 20. MP_Alltoall 8655 64935. MP_ISend 36532 168375. MP_IRecv 36532 168349. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63495. MP_Allreduce 10074 348. MP_Sync 54 MP_Alltoall 1582 3682667. MP_SendRecv 5355 94533. MP_ISendRecv 5355 94533. MP_Wait 11335 MP_ISend 5200 225425. MP_IRecv 5200 225425. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.013 0.032 31.004 31.005 qs_mol_dyn_low 1 2.0 0.003 0.003 30.818 30.825 qs_forces 11 3.9 0.003 0.003 29.032 29.033 qs_energies 11 4.9 0.001 0.001 27.285 27.288 scf_env_do_scf 11 5.9 0.000 0.001 22.481 22.481 scf_env_do_scf_inner_loop 108 6.5 0.003 0.007 19.845 19.846 velocity_verlet 10 3.0 0.002 0.002 16.619 16.730 dbcsr_multiply_generic 2286 12.5 0.090 0.095 12.448 12.530 qs_scf_new_mos 108 7.5 0.001 0.001 11.471 11.499 qs_scf_loop_do_ot 108 8.5 0.001 0.001 11.471 11.499 ot_scf_mini 108 9.5 0.002 0.002 10.769 10.795 multiply_cannon 2286 13.5 0.229 0.236 9.703 10.218 multiply_cannon_loop 2286 14.5 0.327 0.339 8.753 8.986 rebuild_ks_matrix 119 8.3 0.000 0.000 6.205 6.222 qs_ks_build_kohn_sham_matrix 119 9.3 0.012 0.013 6.205 6.222 multiply_cannon_multrec 9144 15.5 1.584 1.927 5.787 6.053 ot_mini 108 10.5 0.001 0.001 5.915 5.943 qs_ks_update_qs_env 119 7.6 0.001 0.001 5.530 5.546 qs_ot_get_derivative 108 11.5 0.001 0.001 4.576 4.601 dbcsr_mm_accdrv_process 12550 15.8 3.079 3.786 4.101 4.197 sum_up_and_integrate 119 10.3 0.038 0.041 3.820 3.826 integrate_v_rspace 119 11.3 0.003 0.003 3.782 3.788 qs_rho_update_rho_low 119 7.7 0.001 0.001 3.749 3.757 calculate_rho_elec 119 8.7 0.060 0.061 3.748 3.756 init_scf_run 11 5.9 0.000 0.001 3.325 3.325 scf_env_initial_rho_setup 11 6.9 0.001 0.001 3.325 3.325 qs_ot_get_p 119 10.4 0.001 0.001 3.024 3.062 init_scf_loop 11 6.9 0.000 0.000 2.612 2.613 pw_transfer 1439 11.6 0.066 0.069 2.285 2.294 fft_wrap_pw1pw2 1201 12.6 0.008 0.008 2.190 2.202 density_rs2pw 119 9.7 0.004 0.004 2.049 2.194 mp_waitall_1 115863 16.7 1.739 2.194 1.739 2.194 calculate_first_density_matrix 1 7.0 0.000 0.000 2.132 2.133 qs_ot_p2m_diag 50 11.0 0.022 0.023 2.020 2.023 make_m2s 4572 13.5 0.034 0.035 1.882 2.013 rs_pw_transfer 974 11.9 0.008 0.008 1.846 1.969 make_images 4572 14.5 0.267 0.302 1.795 1.925 grid_integrate_task_list 119 12.3 1.845 1.917 1.845 1.917 fft3d_ps 1201 14.6 0.567 0.577 1.849 1.860 prepare_preconditioner 11 7.9 0.000 0.000 1.840 1.843 make_preconditioner 11 8.9 0.000 0.000 1.840 1.843 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.815 1.816 fft_wrap_pw1pw2_140 487 13.2 0.087 0.090 1.785 1.799 mp_sum_dm 438 4.9 1.675 1.789 1.675 1.789 md_write_output 11 3.9 0.110 1.748 0.112 1.772 md_output 10 3.0 0.000 0.000 0.114 1.768 update_particle_set 20 4.0 0.000 0.000 1.657 1.768 calculate_dm_sparse 119 9.5 0.000 0.000 1.732 1.752 make_full_inverse_cholesky 11 9.9 0.000 0.000 1.723 1.749 jit_kernel_multiply 9 15.7 0.984 1.663 0.984 1.663 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.608 1.610 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 1.581 1.594 potential_pw2rs 119 12.3 0.010 0.011 1.541 1.544 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.485 1.493 cp_fm_diag_elpa_base 50 14.0 1.456 1.475 1.483 1.491 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.438 1.444 grid_collocate_task_list 119 9.7 1.273 1.392 1.273 1.392 ot_diis_step 108 11.5 0.012 0.013 1.323 1.323 qs_energies_init_hamiltonians 11 5.9 0.000 0.001 1.254 1.255 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.235 1.248 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 1.182 1.204 apply_single 119 13.6 0.000 0.000 1.182 1.203 wfi_extrapolate 11 7.9 0.001 0.001 1.143 1.143 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.124 1.129 hybrid_alltoall_any 4725 16.4 0.062 0.175 0.861 1.084 make_images_data 4572 15.5 0.038 0.042 0.904 1.072 acc_transpose_blocks 9144 15.5 0.038 0.039 0.891 0.947 cp_fm_cholesky_invert 11 10.9 0.934 0.937 0.934 0.937 mp_alltoall_d11v 2130 13.8 0.850 0.932 0.850 0.932 build_core_hamiltonian_matrix_ 11 4.9 0.000 0.000 0.870 0.926 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.799 0.800 multiply_cannon_sync_h2d 9144 15.5 0.714 0.789 0.714 0.789 mp_alltoall_z22v 1201 16.6 0.730 0.788 0.730 0.788 mp_allgather_i34 2286 14.5 0.284 0.760 0.284 0.760 qs_ot_get_orbitals 108 10.5 0.000 0.000 0.746 0.759 qs_env_update_s_mstruct 11 6.9 0.000 0.000 0.703 0.756 multiply_cannon_metrocomm3 9144 15.5 0.019 0.019 0.388 0.733 acc_transpose_blocks_kernels 9144 16.5 0.116 0.119 0.650 0.703 yz_to_x 606 15.1 0.264 0.275 0.639 0.656 x_to_yz 595 16.2 0.276 0.291 0.632 0.640 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="108", plot="h2o_64_md", label="(8n/2r/6t)", y=31.005000, yerr=0.000000 PlotPoint: name="109", plot="h2o_64_md_mem", label="(8n/2r/6t)", y=570.636364, yerr=4.637255 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/08/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 26877100032 0.0% 0.0% 100.0% flops 9 x 9 x 32 44168260608 0.0% 0.0% 100.0% flops 22 x 9 x 32 53835724800 0.0% 0.0% 100.0% flops 9 x 22 x 32 53885500416 0.0% 0.0% 100.0% flops 32 x 32 x 9 63568871424 0.0% 0.0% 100.0% flops 22 x 22 x 32 67007283200 0.0% 0.0% 100.0% flops 32 x 32 x 22 77695287296 0.0% 0.0% 100.0% flops 9 x 32 x 32 78422999040 0.0% 0.0% 100.0% flops 22 x 32 x 32 95850332160 0.0% 0.0% 100.0% flops 9 x 32 x 9 266263676928 0.0% 0.0% 100.0% flops 22 x 32 x 9 326697440256 0.0% 0.0% 100.0% flops 9 x 32 x 22 326697440256 0.0% 0.0% 100.0% flops 22 x 32 x 22 399918497792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.880888E+12 0.0% 0.0% 100.0% flops max/rank 235.585836E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 146984760 0.0% 0.0% 100.0% number of processed stacks 1388964 0.0% 0.0% 100.0% average stack size 0.0 0.0 105.8 marketing flops 2.107587E+12 ------------------------------------------------------------------------------- # multiplications 2286 max memory usage/rank 745.713664E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 91440 MPI messages size (bytes): total size 85.748679E+09 min size 0.000000E+00 max size 6.553600E+06 average size 937.758938E+03 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 21148 692256768 32768 < size <= 131072 19224 1259864064 131072 < size <= 4194304 41040 21941452800 4194304 < size <= 16777216 9456 61855174464 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3622 63729. MP_Allreduce 10074 433. MP_Sync 54 MP_Alltoall 1582 7383731. MP_SendRecv 2499 189067. MP_ISendRecv 2499 189067. MP_Wait 6399 MP_ISend 3120 546875. MP_IRecv 3120 546875. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.016 0.036 41.800 41.801 qs_mol_dyn_low 1 2.0 0.003 0.003 41.594 41.600 qs_forces 11 3.9 0.002 0.003 41.476 41.476 qs_energies 11 4.9 0.001 0.001 39.489 39.493 scf_env_do_scf 11 5.9 0.001 0.001 33.825 33.825 scf_env_do_scf_inner_loop 108 6.5 0.003 0.008 25.986 25.987 velocity_verlet 10 3.0 0.002 0.002 23.422 23.435 dbcsr_multiply_generic 2286 12.5 0.099 0.102 17.303 17.529 qs_scf_new_mos 108 7.5 0.001 0.001 15.942 16.035 qs_scf_loop_do_ot 108 8.5 0.001 0.001 15.941 16.034 ot_scf_mini 108 9.5 0.002 0.002 14.876 14.973 multiply_cannon 2286 13.5 0.303 0.313 13.400 14.313 multiply_cannon_loop 2286 14.5 0.340 0.347 12.162 13.115 ot_mini 108 10.5 0.001 0.001 8.826 8.938 multiply_cannon_multrec 9144 15.5 3.392 4.846 8.492 8.616 init_scf_loop 11 6.9 0.000 0.000 7.811 7.812 rebuild_ks_matrix 119 8.3 0.000 0.000 7.444 7.583 qs_ks_build_kohn_sham_matrix 119 9.3 0.013 0.013 7.444 7.583 qs_ot_get_derivative 108 11.5 0.002 0.002 6.833 6.931 qs_ks_update_qs_env 119 7.6 0.001 0.001 6.734 6.860 prepare_preconditioner 11 7.9 0.000 0.000 6.836 6.850 make_preconditioner 11 8.9 0.000 0.000 6.836 6.850 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.387 6.729 dbcsr_mm_accdrv_process 12550 15.8 4.016 5.598 4.977 6.336 cp_fm_upper_to_full 72 14.2 3.189 4.586 3.189 4.586 qs_rho_update_rho_low 119 7.7 0.001 0.001 4.413 4.429 calculate_rho_elec 119 8.7 0.118 0.121 4.412 4.428 sum_up_and_integrate 119 10.3 0.065 0.067 4.132 4.138 integrate_v_rspace 119 11.3 0.003 0.004 4.067 4.075 init_scf_run 11 5.9 0.001 0.006 3.556 3.556 scf_env_initial_rho_setup 11 6.9 0.004 0.004 3.555 3.556 qs_ot_get_p 119 10.4 0.001 0.001 3.344 3.476 mp_waitall_1 94719 16.7 2.290 3.276 2.290 3.276 pw_transfer 1439 11.6 0.068 0.069 2.909 2.913 qs_ot_get_derivative_taylor 59 13.0 0.001 0.001 2.424 2.872 fft_wrap_pw1pw2 1201 12.6 0.009 0.009 2.810 2.815 dbcsr_complete_redistribute 329 12.2 0.287 0.289 1.985 2.813 copy_fm_to_dbcsr 176 11.2 0.001 0.001 1.675 2.490 apply_preconditioner_dbcsr 119 12.6 0.000 0.000 2.185 2.447 apply_single 119 13.6 0.000 0.000 2.185 2.447 fft3d_ps 1201 14.6 0.600 0.607 2.434 2.440 make_m2s 4572 13.5 0.038 0.038 2.286 2.437 fft_wrap_pw1pw2_140 487 13.2 0.095 0.098 2.361 2.366 density_rs2pw 119 9.7 0.004 0.004 2.307 2.328 make_images 4572 14.5 0.355 0.386 2.166 2.319 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.444 2.253 mp_alltoall_i22 627 13.8 1.419 2.241 1.419 2.241 calculate_dm_sparse 119 9.5 0.000 0.000 2.145 2.157 multiply_cannon_metrocomm3 9144 15.5 0.019 0.020 1.233 2.110 calculate_first_density_matrix 1 7.0 0.000 0.000 2.091 2.110 grid_integrate_task_list 119 12.3 2.059 2.071 2.059 2.071 qs_ot_p2m_diag 50 11.0 0.043 0.044 2.057 2.059 ot_diis_step 108 11.5 0.014 0.014 1.969 1.970 qs_energies_init_hamiltonians 11 5.9 0.018 0.030 1.813 1.814 cp_dbcsr_syevd 50 12.0 0.004 0.004 1.785 1.786 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 1.774 1.775 qs_ot_get_derivative_diag 49 12.0 0.001 0.001 1.725 1.774 mp_sum_l 7207 12.9 1.075 1.743 1.075 1.743 jit_kernel_multiply 10 15.6 0.934 1.735 0.934 1.735 rs_pw_transfer 974 11.9 0.009 0.010 1.541 1.578 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 1.530 1.568 potential_pw2rs 119 12.3 0.014 0.014 1.516 1.520 grid_collocate_task_list 119 9.7 1.491 1.513 1.491 1.513 cp_fm_diag_elpa 50 13.0 0.000 0.000 1.484 1.484 cp_fm_diag_elpa_base 50 14.0 1.336 1.391 1.481 1.481 cp_fm_cholesky_invert 11 10.9 1.443 1.446 1.443 1.446 wfi_extrapolate 11 7.9 0.001 0.001 1.375 1.375 hybrid_alltoall_any 4725 16.4 0.087 0.147 1.100 1.320 make_images_data 4572 15.5 0.043 0.046 1.060 1.270 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.000 0.000 1.224 1.238 qs_ot_get_orbitals 108 10.5 0.000 0.000 1.122 1.139 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.113 1.135 mp_alltoall_d11v 2130 13.8 1.100 1.126 1.100 1.126 multiply_cannon_sync_h2d 9144 15.5 1.043 1.049 1.043 1.049 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 0.984 1.023 yz_to_x 606 15.1 0.461 0.472 0.983 0.994 qs_create_task_list 11 7.9 0.001 0.001 0.940 0.952 generate_qs_task_list 11 8.9 0.370 0.390 0.939 0.951 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.922 0.935 mp_alltoall_z22v 1201 16.6 0.881 0.919 0.881 0.919 acc_transpose_blocks 9144 15.5 0.038 0.039 0.899 0.902 x_to_yz 595 16.2 0.480 0.494 0.839 0.842 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="110", plot="h2o_64_md", label="(8n/1r/12t)", y=41.801000, yerr=0.000000 PlotPoint: name="111", plot="h2o_64_md_mem", label="(8n/1r/12t)", y=699.090909, yerr=13.534162 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/09/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 198.287135E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 8410880 0.0% 0.0% 100.0% average stack size 0.0 0.0 117.0 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 503.717888E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 8483040 MPI messages size (bytes): total size 1.160510E+12 min size 0.000000E+00 max size 1.161504E+06 average size 136.803609E+03 MPI breakdown and total messages size (bytes): size <= 128 1836752 0 128 < size <= 8192 1040592 8524529664 8192 < size <= 32768 1486976 24362614784 32768 < size <= 131072 2491776 216971345920 131072 < size <= 4194304 1626944 910632720448 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66218. MP_Allreduce 9696 492. MP_Sync 52 MP_Alltoall 1938 1379060. MP_SendRecv 20900 9096. MP_ISendRecv 20900 9096. MP_Wait 37268 MP_ISend 14300 82312. MP_IRecv 14300 82312. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.015 0.044 117.628 117.629 qs_mol_dyn_low 1 2.0 0.004 0.015 117.300 117.309 qs_forces 11 3.9 0.003 0.004 117.194 117.195 qs_energies 11 4.9 0.001 0.002 114.309 114.317 scf_env_do_scf 11 5.9 0.000 0.001 105.493 105.496 scf_env_do_scf_inner_loop 99 6.5 0.002 0.007 100.017 100.017 velocity_verlet 10 3.0 0.001 0.002 79.264 79.265 dbcsr_multiply_generic 2055 12.4 0.105 0.108 48.280 48.608 rebuild_ks_matrix 110 8.3 0.000 0.000 46.042 46.201 qs_ks_build_kohn_sham_matrix 110 9.3 0.011 0.012 46.042 46.200 qs_ks_update_qs_env 110 7.6 0.001 0.001 44.222 44.364 qs_scf_new_mos 99 7.5 0.000 0.001 44.121 44.255 qs_scf_loop_do_ot 99 8.5 0.001 0.001 44.121 44.254 multiply_cannon 2055 13.4 0.178 0.184 41.163 42.251 ot_scf_mini 99 9.5 0.002 0.002 41.875 41.979 multiply_cannon_loop 2055 14.4 1.480 1.517 40.199 41.322 sum_up_and_integrate 110 10.3 0.036 0.043 38.502 38.517 integrate_v_rspace 110 11.3 0.003 0.004 38.466 38.489 mp_alltoall_d11v 2046 13.8 33.362 33.936 33.362 33.936 rs_gather_matrices 110 12.3 0.159 0.176 32.394 32.829 ot_mini 99 10.5 0.001 0.001 24.365 24.461 multiply_cannon_multrec 49320 15.4 12.770 13.594 17.535 18.331 qs_ot_get_derivative 99 11.5 0.001 0.002 17.646 17.737 multiply_cannon_sync_h2d 49320 15.4 10.713 11.439 10.713 11.439 mp_waitall_1 220248 16.4 9.234 10.137 9.234 10.137 qs_ot_get_p 110 10.4 0.001 0.001 9.379 9.553 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 7.206 7.829 apply_single 110 13.6 0.000 0.001 7.205 7.829 mp_bcast_b_src 157 10.2 7.049 7.224 7.049 7.224 external_control 109 7.1 0.074 7.027 7.121 7.222 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 6.258 6.798 init_scf_run 11 5.9 0.000 0.001 6.783 6.784 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.783 6.784 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.674 6.779 calculate_rho_elec 110 8.6 0.021 0.026 6.673 6.779 multiply_cannon_metrocomm3 49320 15.4 0.081 0.084 5.510 6.637 ot_diis_step 99 11.5 0.006 0.006 6.567 6.567 qs_ot_p2m_diag 48 11.0 0.012 0.019 6.389 6.401 cp_dbcsr_syevd 48 12.0 0.003 0.004 5.638 5.638 init_scf_loop 11 6.9 0.000 0.000 5.450 5.451 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 5.089 5.147 cp_fm_diag_elpa 48 13.0 0.000 0.000 5.068 5.091 cp_fm_diag_elpa_base 48 14.0 5.054 5.079 5.066 5.089 dbcsr_mm_accdrv_process 87628 16.1 1.794 1.889 4.639 4.962 rs_pw_transfer 902 11.9 0.012 0.013 3.761 4.303 wfi_extrapolate 11 7.9 0.001 0.001 4.016 4.016 density_rs2pw 110 9.6 0.004 0.005 3.522 3.991 make_m2s 4110 13.4 0.060 0.066 3.876 3.974 make_images 4110 14.4 0.176 0.190 3.781 3.882 calculate_dm_sparse 110 9.5 0.001 0.001 3.615 3.715 mp_sum_l 6514 12.8 2.795 3.615 2.795 3.615 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 3.605 3.609 grid_integrate_task_list 110 12.3 3.251 3.393 3.251 3.393 pw_transfer 1331 11.6 0.054 0.066 3.324 3.390 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.275 3.314 prepare_preconditioner 11 7.9 0.000 0.000 3.286 3.308 make_preconditioner 11 8.9 0.000 0.000 3.286 3.308 fft_wrap_pw1pw2 1111 12.6 0.007 0.008 3.236 3.305 make_full_inverse_cholesky 11 9.9 0.000 0.000 3.033 3.070 multiply_cannon_metrocomm1 49320 15.4 0.062 0.064 1.841 2.984 qs_ot_get_orbitals 99 10.5 0.001 0.001 2.838 2.870 fft_wrap_pw1pw2_140 451 13.1 0.172 0.192 2.745 2.823 fft3d_ps 1111 14.6 0.776 0.876 2.763 2.817 potential_pw2rs 110 12.3 0.006 0.007 2.712 2.739 calculate_first_density_matrix 1 7.0 0.000 0.001 2.675 2.683 jit_kernel_multiply 13 15.9 2.572 2.612 2.572 2.612 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="200", plot="h2o_128_md", label="(8n/12r/1t)", y=117.629000, yerr=0.000000 PlotPoint: name="201", plot="h2o_128_md_mem", label="(8n/12r/1t)", y=477.727273, yerr=2.699862 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/10/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 390.715586E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 5019072 0.0% 0.0% 100.0% average stack size 0.0 0.0 196.1 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 587.350016E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1972800 MPI messages size (bytes): total size 1.077520E+12 min size 0.000000E+00 max size 4.537280E+06 average size 546.188250E+03 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 222984 1826684928 8192 < size <= 32768 520356 13399818240 32768 < size <= 131072 372336 35386294272 131072 < size <= 4194304 787758 788321309808 4194304 < size <= 16777216 54450 238588003280 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66437. MP_Allreduce 9695 570. MP_Sync 52 MP_Alltoall 1717 2733475. MP_SendRecv 10340 26400. MP_ISendRecv 10340 26400. MP_Wait 22352 MP_ISend 10164 155761. MP_IRecv 10164 155761. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.043 107.093 107.094 qs_mol_dyn_low 1 2.0 0.003 0.003 106.816 106.826 qs_forces 11 3.9 0.024 0.027 99.729 99.730 velocity_verlet 10 3.0 0.002 0.002 67.522 67.529 qs_energies 11 4.9 0.001 0.001 65.153 65.159 scf_env_do_scf 11 5.9 0.000 0.001 56.564 56.567 scf_env_do_scf_inner_loop 99 6.5 0.002 0.008 49.055 49.056 dbcsr_multiply_generic 2055 12.4 0.113 0.117 37.592 37.822 qs_scf_new_mos 99 7.5 0.001 0.001 32.653 32.817 qs_scf_loop_do_ot 99 8.5 0.001 0.001 32.653 32.816 mp_sum_d 3889 11.9 32.116 32.417 32.116 32.417 multiply_cannon 2055 13.4 0.220 0.250 31.035 32.393 calculate_ecore_overlap 22 5.9 0.000 0.001 31.439 31.560 ot_scf_mini 99 9.5 0.003 0.003 31.006 31.151 multiply_cannon_loop 2055 14.4 0.918 0.944 29.736 30.577 ot_mini 99 10.5 0.001 0.001 18.099 18.251 multiply_cannon_multrec 24660 15.4 7.660 9.637 13.861 15.644 rebuild_ks_matrix 110 8.3 0.000 0.000 13.851 13.995 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.014 13.851 13.995 qs_ot_get_derivative 99 11.5 0.001 0.002 12.319 12.464 qs_ks_update_qs_env 110 7.6 0.001 0.001 12.194 12.316 mp_waitall_1 176588 16.5 7.571 10.253 7.571 10.253 multiply_cannon_metrocomm3 24660 15.4 0.067 0.069 5.147 7.978 multiply_cannon_sync_h2d 24660 15.4 7.017 7.944 7.017 7.944 init_scf_loop 11 6.9 0.000 0.000 7.474 7.474 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 6.540 7.345 apply_single 110 13.6 0.000 0.001 6.539 7.345 mp_bcast_b_src 157 10.2 6.679 6.850 6.679 6.850 external_control 109 7.1 0.141 6.772 6.814 6.839 sum_up_and_integrate 110 10.3 0.052 0.059 6.652 6.665 integrate_v_rspace 110 11.3 0.003 0.003 6.599 6.616 qs_ot_get_p 110 10.4 0.001 0.001 6.307 6.465 dbcsr_mm_accdrv_process 52282 16.1 4.630 5.643 6.041 6.411 init_scf_run 11 5.9 0.000 0.001 6.233 6.234 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.233 6.234 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.205 6.215 calculate_rho_elec 110 8.6 0.040 0.048 6.205 6.214 ot_diis_step 99 11.5 0.010 0.010 5.734 5.734 prepare_preconditioner 11 7.9 0.000 0.000 5.438 5.466 make_preconditioner 11 8.9 0.000 0.000 5.438 5.465 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 4.628 5.397 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.006 5.178 make_m2s 4110 13.4 0.056 0.059 4.115 4.610 make_images 4110 14.4 0.400 0.443 4.008 4.499 qs_ot_p2m_diag 48 11.0 0.028 0.043 4.447 4.466 cp_dbcsr_syevd 48 12.0 0.004 0.004 4.024 4.024 pw_transfer 1331 11.6 0.066 0.074 3.765 3.905 density_rs2pw 110 9.6 0.004 0.004 3.337 3.867 fft_wrap_pw1pw2 1111 12.6 0.008 0.009 3.658 3.801 wfi_extrapolate 11 7.9 0.001 0.001 3.525 3.525 rs_pw_transfer 902 11.9 0.012 0.014 2.938 3.489 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.464 3.478 cp_fm_diag_elpa_base 48 14.0 3.416 3.434 3.462 3.477 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 3.349 3.350 grid_integrate_task_list 110 12.3 3.152 3.338 3.152 3.338 fft_wrap_pw1pw2_140 451 13.1 0.203 0.221 3.123 3.269 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.136 3.208 fft3d_ps 1111 14.6 1.102 1.317 3.008 3.139 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 3.001 3.055 calculate_dm_sparse 110 9.5 0.001 0.001 2.985 3.015 make_images_data 4110 15.4 0.046 0.049 2.310 2.818 hybrid_alltoall_any 4261 16.3 0.103 0.446 2.010 2.809 calculate_first_density_matrix 1 7.0 0.000 0.000 2.618 2.621 cp_fm_cholesky_invert 11 10.9 2.554 2.561 2.554 2.561 grid_collocate_task_list 110 9.6 2.049 2.466 2.049 2.466 potential_pw2rs 110 12.3 0.008 0.008 2.432 2.443 mp_sum_l 6514 12.8 1.816 2.431 1.816 2.431 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="202", plot="h2o_128_md", label="(8n/6r/2t)", y=107.094000, yerr=0.000000 PlotPoint: name="203", plot="h2o_128_md_mem", label="(8n/6r/2t)", y=556.636364, yerr=6.428243 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/11/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 404.681598E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 3346752 0.0% 0.0% 100.0% average stack size 0.0 0.0 294.1 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 662.085632E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 854880 MPI messages size (bytes): total size 708.322787E+09 min size 0.000000E+00 max size 6.553600E+06 average size 828.564000E+03 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 222984 7302414336 32768 < size <= 131072 153888 10085203968 131072 < size <= 4194304 389376 200257044480 4194304 < size <= 16777216 82208 490679162176 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66428. MP_Allreduce 9694 567. MP_Sync 52 MP_Alltoall 1496 4511006. MP_SendRecv 6820 27424. MP_ISendRecv 6820 27424. MP_Wait 25498 MP_ISend 17072 115022. MP_IRecv 17072 115022. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.051 0.113 63.575 63.580 qs_mol_dyn_low 1 2.0 0.003 0.005 62.912 62.920 qs_forces 11 3.9 0.003 0.003 62.439 62.440 qs_energies 11 4.9 0.003 0.018 59.201 59.204 scf_env_do_scf 11 5.9 0.001 0.001 50.933 50.934 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 42.124 42.125 velocity_verlet 10 3.0 0.002 0.003 33.884 33.898 dbcsr_multiply_generic 2055 12.4 0.106 0.111 29.139 29.436 qs_scf_new_mos 99 7.5 0.001 0.001 26.494 26.595 qs_scf_loop_do_ot 99 8.5 0.001 0.001 26.493 26.594 ot_scf_mini 99 9.5 0.002 0.003 25.240 25.348 multiply_cannon 2055 13.4 0.211 0.225 22.380 23.865 multiply_cannon_loop 2055 14.4 0.611 0.624 21.141 22.124 ot_mini 99 10.5 0.001 0.001 14.122 14.241 rebuild_ks_matrix 110 8.3 0.000 0.000 12.783 12.919 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.014 12.783 12.918 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.280 11.396 mp_waitall_1 139946 16.5 7.603 10.585 7.603 10.585 multiply_cannon_multrec 16440 15.4 3.737 4.394 9.463 10.068 qs_ot_get_derivative 99 11.5 0.001 0.002 9.558 9.666 init_scf_loop 11 6.9 0.001 0.003 8.771 8.773 multiply_cannon_metrocomm3 16440 15.4 0.042 0.044 4.749 7.556 prepare_preconditioner 11 7.9 0.000 0.000 6.951 6.969 make_preconditioner 11 8.9 0.000 0.002 6.951 6.969 sum_up_and_integrate 110 10.3 0.060 0.060 6.822 6.839 integrate_v_rspace 110 11.3 0.003 0.003 6.762 6.779 make_full_inverse_cholesky 11 9.9 0.000 0.000 6.259 6.598 qs_ot_get_p 110 10.4 0.001 0.001 6.238 6.366 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.254 6.268 calculate_rho_elec 110 8.6 0.059 0.059 6.253 6.268 dbcsr_mm_accdrv_process 34862 16.1 4.474 5.260 5.583 5.754 init_scf_run 11 5.9 0.000 0.003 5.727 5.728 scf_env_initial_rho_setup 11 6.9 0.002 0.002 5.727 5.727 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 5.063 5.490 apply_single 110 13.6 0.000 0.000 5.063 5.490 make_m2s 4110 13.4 0.049 0.051 4.400 4.770 make_images 4110 14.4 0.392 0.507 4.286 4.656 density_rs2pw 110 9.6 0.004 0.005 3.328 4.568 ot_diis_step 99 11.5 0.010 0.011 4.522 4.522 qs_ot_p2m_diag 48 11.0 0.042 0.044 4.470 4.477 multiply_cannon_sync_h2d 16440 15.4 3.646 4.274 3.646 4.274 rs_pw_transfer 902 11.9 0.011 0.012 2.915 4.152 cp_dbcsr_syevd 48 12.0 0.004 0.004 4.087 4.088 pw_transfer 1331 11.6 0.065 0.073 3.932 3.941 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.825 3.838 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.140 3.796 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.473 3.484 cp_fm_diag_elpa_base 48 14.0 3.405 3.435 3.471 3.482 grid_integrate_task_list 110 12.3 3.165 3.461 3.165 3.461 fft_wrap_pw1pw2_140 451 13.1 0.213 0.221 3.256 3.269 fft3d_ps 1111 14.6 1.091 1.101 3.123 3.136 wfi_extrapolate 11 7.9 0.001 0.001 3.064 3.064 make_images_data 4110 15.4 0.043 0.048 2.521 3.008 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.920 2.921 cp_fm_cholesky_invert 11 10.9 2.812 2.818 2.812 2.818 hybrid_alltoall_any 4261 16.3 0.105 0.376 2.215 2.813 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 2.628 2.701 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 2.533 2.588 calculate_first_density_matrix 1 7.0 0.001 0.004 2.570 2.574 calculate_dm_sparse 110 9.5 0.001 0.001 2.529 2.557 mp_sum_l 6514 12.8 1.834 2.528 1.834 2.528 potential_pw2rs 110 12.3 0.010 0.010 2.515 2.524 mp_waitany 17072 13.8 1.230 2.520 1.230 2.520 multiply_cannon_metrocomm4 14385 15.4 0.046 0.050 0.919 2.476 grid_collocate_task_list 110 9.6 2.078 2.469 2.078 2.469 mp_irecv_dv 48980 15.7 0.848 2.346 0.848 2.346 mp_alltoall_d11v 2046 13.8 1.899 2.341 1.899 2.341 rs_pw_transfer_RS2PW_140 121 11.5 0.175 0.180 0.911 2.140 qs_energies_init_hamiltonians 11 5.9 0.010 0.059 2.060 2.061 dbcsr_complete_redistribute 325 12.2 0.330 0.388 1.572 2.024 cp_fm_upper_to_full 70 14.2 1.384 1.759 1.384 1.759 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.706 1.725 mp_allgather_i34 2055 14.4 0.564 1.673 0.564 1.673 cp_fm_cholesky_decompose 22 10.9 1.608 1.627 1.608 1.627 jit_kernel_multiply 8 16.5 0.717 1.492 0.717 1.492 copy_fm_to_dbcsr 174 11.2 0.001 0.001 1.044 1.490 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.459 1.473 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.368 1.470 rs_gather_matrices 110 12.3 0.236 0.263 1.003 1.398 qs_ot_get_orbitals 99 10.5 0.001 0.001 1.301 1.309 mp_alltoall_z22v 1111 16.6 1.263 1.289 1.263 1.289 acc_transpose_blocks 16440 15.4 0.073 0.075 1.255 1.278 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="204", plot="h2o_128_md", label="(8n/4r/3t)", y=63.580000, yerr=0.000000 PlotPoint: name="205", plot="h2o_128_md_mem", label="(8n/4r/3t)", y=624.636364, yerr=9.791209 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/12/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 601.317074E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 4916280 0.0% 0.0% 100.0% average stack size 0.0 0.0 200.2 marketing flops 15.646302E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 722.927616E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 937080 MPI messages size (bytes): total size 523.723932E+09 min size 0.000000E+00 max size 4.537280E+06 average size 558.889250E+03 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 264 2162688 8192 < size <= 32768 304932 8165326848 32768 < size <= 131072 110640 6338641920 131072 < size <= 4194304 489498 400769458320 4194304 < size <= 16777216 24750 108449092400 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66426. MP_Allreduce 9694 608. MP_Sync 52 MP_Alltoall 1496 5863162. MP_SendRecv 5060 43184. MP_ISendRecv 5060 43184. MP_Wait 20042 MP_ISend 13376 163145. MP_IRecv 13376 163145. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.070 0.123 105.116 105.118 qs_mol_dyn_low 1 2.0 0.003 0.003 104.731 104.748 qs_forces 11 3.9 0.003 0.003 104.211 104.212 qs_energies 11 4.9 0.004 0.024 100.755 100.759 scf_env_do_scf 11 5.9 0.003 0.021 92.436 92.442 scf_env_do_scf_inner_loop 99 6.5 0.003 0.007 80.775 80.775 velocity_verlet 10 3.0 0.002 0.002 76.298 76.317 dbcsr_multiply_generic 2055 12.4 0.112 0.118 60.724 60.925 qs_scf_new_mos 99 7.5 0.001 0.001 57.894 58.002 qs_scf_loop_do_ot 99 8.5 0.001 0.001 57.893 58.002 ot_scf_mini 99 9.5 0.003 0.003 56.268 56.373 multiply_cannon 2055 13.4 0.241 0.264 30.086 54.997 ot_mini 99 10.5 0.001 0.001 45.348 45.459 mp_waitall_1 121746 16.5 27.886 37.588 27.886 37.588 make_m2s 4110 13.4 0.059 0.061 29.059 37.179 make_images 4110 14.4 0.577 0.703 28.919 37.036 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 35.331 35.426 apply_single 110 13.6 0.000 0.000 35.330 35.425 ot_diis_step 99 11.5 0.011 0.011 35.421 35.421 make_images_data 4110 15.4 0.046 0.049 26.351 34.491 hybrid_alltoall_any 4261 16.3 0.119 0.456 25.878 34.419 mp_allgather_i34 2055 14.4 8.298 32.978 8.298 32.978 multiply_cannon_loop 2055 14.4 0.877 0.897 20.894 21.470 multiply_cannon_multrec 24660 15.4 4.225 6.653 12.622 13.850 rebuild_ks_matrix 110 8.3 0.000 0.000 12.489 12.608 qs_ks_build_kohn_sham_matrix 110 9.3 0.012 0.013 12.488 12.607 init_scf_loop 11 6.9 0.001 0.008 11.619 11.624 qs_ks_update_qs_env 110 7.6 0.001 0.001 11.034 11.138 qs_ot_get_derivative 99 11.5 0.001 0.002 9.891 9.990 prepare_preconditioner 11 7.9 0.000 0.000 9.801 9.815 make_preconditioner 11 8.9 0.000 0.002 9.801 9.815 make_full_inverse_cholesky 11 9.9 0.000 0.000 8.049 9.474 dbcsr_mm_accdrv_process 52304 16.0 6.776 8.073 8.251 9.141 mp_bcast_b_src 157 10.2 7.115 7.496 7.115 7.496 external_control 109 7.1 0.307 7.362 7.406 7.433 sum_up_and_integrate 110 10.3 0.068 0.071 6.704 6.716 integrate_v_rspace 110 11.3 0.003 0.003 6.636 6.647 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.385 6.393 calculate_rho_elec 110 8.6 0.077 0.081 6.384 6.393 qs_ot_get_p 110 10.4 0.001 0.001 5.900 6.046 init_scf_run 11 5.9 0.000 0.001 5.522 5.522 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.521 5.522 cp_fm_upper_to_full 70 14.2 3.305 4.776 3.305 4.776 pw_transfer 1331 11.6 0.065 0.074 4.062 4.112 qs_ot_p2m_diag 48 11.0 0.054 0.063 4.090 4.104 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 3.957 4.010 dbcsr_complete_redistribute 325 12.2 0.420 0.473 2.635 3.756 density_rs2pw 110 9.6 0.004 0.004 3.232 3.737 cp_dbcsr_syevd 48 12.0 0.004 0.004 3.607 3.608 fft_wrap_pw1pw2_140 451 13.1 0.203 0.219 3.391 3.442 grid_integrate_task_list 110 12.3 3.270 3.421 3.270 3.421 multiply_cannon_sync_h2d 24660 15.4 3.199 3.343 3.199 3.343 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 3.274 3.320 fft3d_ps 1111 14.6 1.097 1.133 3.247 3.280 copy_fm_to_dbcsr 174 11.2 0.001 0.001 2.102 3.209 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 3.044 3.098 multiply_cannon_metrocomm3 24660 15.4 0.036 0.036 1.394 3.074 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.034 3.045 cp_fm_diag_elpa_base 48 14.0 2.882 2.941 3.031 3.042 wfi_extrapolate 11 7.9 0.001 0.001 3.018 3.019 rs_pw_transfer 902 11.9 0.010 0.011 2.496 3.010 calculate_dm_sparse 110 9.5 0.001 0.001 2.912 2.944 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 1.743 2.832 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.777 2.779 mp_alltoall_i22 605 13.7 1.649 2.776 1.649 2.776 cp_fm_cholesky_invert 11 10.9 2.716 2.724 2.716 2.724 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.419 2.462 grid_collocate_task_list 110 9.6 2.182 2.456 2.182 2.456 calculate_first_density_matrix 1 7.0 0.000 0.002 2.383 2.386 potential_pw2rs 110 12.3 0.012 0.013 2.307 2.315 qs_energies_init_hamiltonians 11 5.9 0.001 0.003 2.290 2.292 mp_alltoall_d11v 2046 13.8 1.869 2.152 1.869 2.152 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="206", plot="h2o_128_md", label="(8n/3r/4t)", y=105.118000, yerr=0.000000 PlotPoint: name="207", plot="h2o_128_md_mem", label="(8n/3r/4t)", y=687.454545, yerr=6.315402 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/13/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 807.299199E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1438408 0.0% 0.0% 100.0% average stack size 0.0 0.0 684.2 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 832.290816E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 197280 MPI messages size (bytes): total size 339.125567E+09 min size 0.000000E+00 max size 13.107200E+06 average size 1.719006E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 132 4325376 32768 < size <= 131072 88656 11620319232 131072 < size <= 4194304 89424 117209825280 4194304 < size <= 16777216 17616 210291069504 16777216 < size 0 0 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 7346 33. MP_Alltoall 8043 263767. MP_ISend 32836 654203. MP_IRecv 32836 654587. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3473 66424. MP_Allreduce 9694 649. MP_Sync 52 MP_Alltoall 1496 8504061. MP_SendRecv 3300 54848. MP_ISendRecv 3300 54848. MP_Wait 13926 MP_ISend 9240 278857. MP_IRecv 9240 278857. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.018 0.051 56.166 56.168 qs_mol_dyn_low 1 2.0 0.003 0.003 55.773 55.792 qs_forces 11 3.9 0.003 0.004 55.697 55.698 qs_energies 11 4.9 0.001 0.001 51.982 51.988 scf_env_do_scf 11 5.9 0.001 0.001 43.167 43.167 scf_env_do_scf_inner_loop 99 6.5 0.009 0.033 35.423 35.423 velocity_verlet 10 3.0 0.002 0.002 31.312 31.316 dbcsr_multiply_generic 2055 12.4 0.128 0.164 23.196 23.376 qs_scf_new_mos 99 7.5 0.001 0.001 20.081 20.136 qs_scf_loop_do_ot 99 8.5 0.001 0.001 20.081 20.136 multiply_cannon 2055 13.4 0.245 0.255 17.709 19.179 ot_scf_mini 99 9.5 0.002 0.002 18.842 18.865 multiply_cannon_loop 2055 14.4 0.318 0.331 16.342 16.721 rebuild_ks_matrix 110 8.3 0.000 0.000 12.110 12.152 qs_ks_build_kohn_sham_matrix 110 9.3 0.013 0.013 12.109 12.152 qs_ks_update_qs_env 110 7.6 0.001 0.001 10.757 10.793 ot_mini 99 10.5 0.001 0.001 10.354 10.372 multiply_cannon_multrec 8220 15.4 3.270 4.564 7.842 8.815 init_scf_loop 11 6.9 0.000 0.000 7.699 7.699 mp_waitall_1 103326 16.6 5.909 7.629 5.909 7.629 sum_up_and_integrate 110 10.3 0.079 0.080 6.623 6.637 qs_ot_get_derivative 99 11.5 0.003 0.007 6.603 6.625 integrate_v_rspace 110 11.3 0.003 0.003 6.545 6.557 qs_rho_update_rho_low 110 7.6 0.001 0.001 6.427 6.447 calculate_rho_elec 110 8.6 0.116 0.116 6.426 6.447 prepare_preconditioner 11 7.9 0.000 0.000 6.018 6.022 make_preconditioner 11 8.9 0.000 0.000 6.018 6.022 make_full_inverse_cholesky 11 9.9 0.000 0.000 5.612 5.686 init_scf_run 11 5.9 0.000 0.002 5.621 5.621 scf_env_initial_rho_setup 11 6.9 0.001 0.001 5.621 5.621 dbcsr_mm_accdrv_process 17442 15.9 3.091 4.046 4.441 5.434 qs_ot_get_p 110 10.4 0.001 0.001 4.582 4.599 make_m2s 4110 13.4 0.038 0.040 4.213 4.474 make_images 4110 14.4 0.639 0.696 4.085 4.343 multiply_cannon_metrocomm3 8220 15.4 0.017 0.018 2.966 4.337 pw_transfer 1331 11.6 0.066 0.072 4.222 4.233 fft_wrap_pw1pw2 1111 12.6 0.008 0.008 4.114 4.129 ot_diis_step 99 11.5 0.012 0.012 3.731 3.731 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 3.647 3.669 apply_single 110 13.6 0.000 0.000 3.647 3.669 fft_wrap_pw1pw2_140 451 13.1 0.216 0.219 3.558 3.577 density_rs2pw 110 9.6 0.004 0.004 3.153 3.532 grid_integrate_task_list 110 12.3 3.358 3.530 3.358 3.530 fft3d_ps 1111 14.6 1.159 1.193 3.359 3.372 qs_ot_p2m_diag 48 11.0 0.081 0.084 3.260 3.263 multiply_cannon_sync_h2d 8220 15.4 2.913 3.021 2.913 3.021 cp_dbcsr_syevd 48 12.0 0.003 0.004 2.963 2.964 cp_fm_cholesky_invert 11 10.9 2.885 2.889 2.885 2.889 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 2.802 2.803 hybrid_alltoall_any 4261 16.3 0.200 0.859 2.339 2.802 make_images_data 4110 15.4 0.038 0.044 2.390 2.798 wfi_extrapolate 11 7.9 0.001 0.001 2.783 2.783 calculate_first_density_matrix 1 7.0 0.000 0.000 2.742 2.743 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 2.691 2.692 calculate_dm_sparse 110 9.5 0.001 0.001 2.642 2.680 rs_pw_transfer 902 11.9 0.010 0.010 2.167 2.574 grid_collocate_task_list 110 9.6 2.279 2.539 2.279 2.539 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.448 2.463 cp_fm_diag_elpa 48 13.0 0.000 0.000 2.448 2.455 cp_fm_diag_elpa_base 48 14.0 2.391 2.419 2.446 2.454 potential_pw2rs 110 12.3 0.015 0.016 2.151 2.156 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 1.983 2.001 build_core_hamiltonian_matrix_ 11 4.9 0.001 0.001 1.774 1.990 mp_alltoall_d11v 2046 13.8 1.656 1.933 1.656 1.933 qs_ot_get_derivative_diag 47 12.0 0.001 0.001 1.753 1.767 cp_fm_cholesky_decompose 22 10.9 1.695 1.713 1.695 1.713 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 1.687 1.693 qs_env_update_s_mstruct 11 6.9 0.000 0.000 1.525 1.654 cp_dbcsr_plus_fm_fm_t_native 22 8.9 0.001 0.001 1.604 1.617 mp_allgather_i34 2055 14.4 0.515 1.611 0.515 1.611 dbcsr_complete_redistribute 325 12.2 0.562 0.588 1.416 1.500 mp_waitany 9240 13.8 1.057 1.480 1.057 1.480 qs_create_task_list 11 7.9 0.002 0.013 1.232 1.337 generate_qs_task_list 11 8.9 0.379 0.447 1.230 1.336 jit_kernel_multiply 6 15.6 1.039 1.292 1.039 1.292 rs_gather_matrices 110 12.3 0.329 0.374 0.942 1.211 rs_pw_transfer_RS2PW_140 121 11.5 0.161 0.164 0.798 1.208 copy_dbcsr_to_fm 151 11.3 0.003 0.003 1.130 1.150 mp_alltoall_z22v 1111 16.6 1.088 1.124 1.088 1.124 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="208", plot="h2o_128_md", label="(8n/2r/6t)", y=56.168000, yerr=0.000000 PlotPoint: name="209", plot="h2o_128_md_mem", label="(8n/2r/6t)", y=785.636364, yerr=11.186621 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/14/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 184415158272 0.0% 0.0% 100.0% flops 9 x 9 x 32 269180485632 0.0% 0.0% 100.0% flops 9 x 22 x 32 349395425280 0.0% 0.0% 100.0% flops 22 x 9 x 32 350042406912 0.0% 0.0% 100.0% flops 22 x 22 x 32 453581815808 0.0% 0.0% 100.0% flops 32 x 32 x 9 465064427520 0.0% 0.0% 100.0% flops 32 x 32 x 22 568412078080 0.0% 0.0% 100.0% flops 9 x 32 x 32 572195340288 0.0% 0.0% 100.0% flops 22 x 32 x 32 699349860352 0.0% 0.0% 100.0% flops 9 x 32 x 9 1735942275072 0.0% 0.0% 100.0% flops 22 x 32 x 9 2216407818240 0.0% 0.0% 100.0% flops 9 x 32 x 22 2216407818240 0.0% 0.0% 100.0% flops 22 x 32 x 22 2803661053952 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 12.884056E+12 0.0% 0.0% 100.0% flops max/rank 1.612391E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 984178160 0.0% 0.0% 100.0% number of processed stacks 1464624 0.0% 0.0% 100.0% average stack size 0.0 0.0 672.0 marketing flops 15.646297E+12 ------------------------------------------------------------------------------- # multiplications 2055 max memory usage/rank 1.347006E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 82200 MPI messages size (bytes): total size 297.640985E+09 min size 0.000000E+00 max size 26.214400E+06 average size 3.620936E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 44 1441792 32768 < size <= 131072 18560 2432696320 131072 < size <= 4194304 54216 84915781632 4194304 < size <= 16777216 0 0 16777216 < size 8808 210291069504 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3462 67104. MP_Allreduce 9672 819. MP_Sync 52 MP_Alltoall 1474 16505187. MP_SendRecv 2310 360267. MP_ISendRecv 2310 360267. MP_Wait 5214 MP_ISend 2420 1187840. MP_IRecv 2420 1187840. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.041 128.374 128.375 qs_mol_dyn_low 1 2.0 0.003 0.003 127.945 127.954 qs_forces 11 3.9 0.023 0.025 127.829 127.831 qs_energies 11 4.9 0.001 0.001 123.609 123.613 scf_env_do_scf 11 5.9 0.001 0.001 112.821 112.821 velocity_verlet 10 3.0 0.002 0.002 95.606 95.617 scf_env_do_scf_inner_loop 99 6.5 0.005 0.024 83.728 83.729 dbcsr_multiply_generic 2055 12.4 0.118 0.123 60.973 61.086 qs_scf_new_mos 99 7.5 0.001 0.001 58.222 58.284 qs_scf_loop_do_ot 99 8.5 0.001 0.001 58.222 58.283 ot_scf_mini 99 9.5 0.002 0.002 56.446 56.489 ot_mini 99 10.5 0.001 0.001 45.194 45.239 qs_ot_get_derivative 99 11.5 0.044 0.046 40.603 40.648 qs_ot_get_derivative_taylor 52 13.0 0.001 0.001 34.332 34.780 mp_sum_l 6514 12.8 32.477 32.817 32.477 32.817 init_scf_loop 11 6.9 0.000 0.000 29.014 29.016 prepare_preconditioner 11 7.9 0.000 0.000 26.909 26.916 make_preconditioner 11 8.9 0.000 0.000 26.909 26.916 make_full_inverse_cholesky 11 9.9 0.000 0.000 21.061 26.373 multiply_cannon 2055 13.4 0.346 0.364 22.318 22.987 multiply_cannon_loop 2055 14.4 0.347 0.398 20.490 20.861 cp_fm_upper_to_full 70 14.2 12.977 18.538 12.977 18.538 rebuild_ks_matrix 110 8.3 0.001 0.001 14.373 14.416 qs_ks_build_kohn_sham_matrix 110 9.3 0.014 0.014 14.372 14.415 qs_ks_update_qs_env 110 7.6 0.001 0.001 13.014 13.052 dbcsr_complete_redistribute 325 12.2 1.020 1.045 7.468 10.725 multiply_cannon_multrec 8220 15.4 4.400 4.566 9.862 10.097 copy_fm_to_dbcsr 174 11.2 0.001 0.001 6.414 9.675 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 5.833 9.073 mp_waitall_1 84994 16.7 7.953 8.897 7.953 8.897 mp_alltoall_i22 605 13.7 5.479 8.713 5.479 8.713 qs_rho_update_rho_low 110 7.6 0.001 0.001 7.960 8.071 calculate_rho_elec 110 8.6 0.227 0.228 7.959 8.071 sum_up_and_integrate 110 10.3 0.149 0.150 7.498 7.511 integrate_v_rspace 110 11.3 0.004 0.004 7.349 7.362 mp_bcast_b_src 157 10.2 6.108 7.217 6.108 7.217 external_control 109 7.1 0.856 6.846 6.883 6.901 init_scf_run 11 5.9 0.000 0.001 6.484 6.484 scf_env_initial_rho_setup 11 6.9 0.001 0.001 6.484 6.484 qs_ot_get_p 110 10.4 0.001 0.001 5.982 6.055 make_m2s 4110 13.4 0.043 0.044 5.298 5.804 make_images 4110 14.4 0.886 0.937 5.111 5.616 dbcsr_mm_accdrv_process 11614 15.7 3.406 3.669 5.319 5.581 cp_fm_cholesky_invert 11 10.9 5.468 5.472 5.468 5.472 pw_transfer 1331 11.6 0.075 0.076 5.445 5.447 fft_wrap_pw1pw2 1111 12.6 0.009 0.009 5.327 5.329 multiply_cannon_metrocomm3 8220 15.4 0.018 0.019 5.102 5.293 apply_preconditioner_dbcsr 110 12.6 0.000 0.000 4.694 5.176 apply_single 110 13.6 0.000 0.000 4.694 5.176 fft_wrap_pw1pw2_140 451 13.1 0.222 0.223 4.617 4.627 ot_diis_step 99 11.5 0.015 0.015 4.565 4.566 fft3d_ps 1111 14.6 1.295 1.300 4.520 4.524 qs_ot_p2m_diag 48 11.0 0.151 0.155 4.240 4.248 density_rs2pw 110 9.6 0.004 0.004 3.959 3.987 multiply_cannon_sync_h2d 8220 15.4 3.949 3.955 3.949 3.955 cp_dbcsr_syevd 48 12.0 0.075 0.075 3.791 3.791 grid_integrate_task_list 110 12.3 3.669 3.723 3.669 3.723 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 3.698 3.701 hybrid_alltoall_any 4261 16.3 0.258 0.556 2.915 3.574 make_images_data 4110 15.4 0.041 0.044 2.870 3.544 cp_dbcsr_sm_fm_multiply 37 9.5 0.001 0.001 3.389 3.392 calculate_dm_sparse 110 9.5 0.001 0.001 3.347 3.383 wfi_extrapolate 11 7.9 0.001 0.001 3.381 3.381 cp_fm_diag_elpa 48 13.0 0.000 0.000 3.122 3.123 cp_fm_diag_elpa_base 48 14.0 2.574 2.776 3.119 3.119 calculate_first_density_matrix 1 7.0 0.000 0.000 2.964 2.980 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 2.855 2.880 grid_collocate_task_list 110 9.6 2.638 2.661 2.638 2.661 potential_pw2rs 110 12.3 0.021 0.022 2.588 2.592 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="210", plot="h2o_128_md", label="(8n/1r/12t)", y=128.375000, yerr=0.000000 PlotPoint: name="211", plot="h2o_128_md_mem", label="(8n/1r/12t)", y=1201.818182, yerr=54.295183 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/15/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420242647040 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528903135232 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514766E+12 0.0% 0.0% 100.0% flops max/rank 1.094965E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755941440 0.0% 0.0% 100.0% number of processed stacks 11950464 0.0% 0.0% 100.0% average stack size 0.0 0.0 565.3 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 631.164928E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 10348896 MPI messages size (bytes): total size 4.491514E+12 min size 0.000000E+00 max size 4.537280E+06 average size 434.009000E+03 MPI breakdown and total messages size (bytes): size <= 128 65736 0 128 < size <= 8192 1232 10092544 8192 < size <= 32768 3576680 95640223744 32768 < size <= 131072 1294784 74079797248 131072 < size <= 4194304 5148576 3175955383376 4194304 < size <= 16777216 261888 1145794321408 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4020 57511. MP_Allreduce 11049 800. MP_Sync 87 MP_Alltoall 2226 2520935. MP_SendRecv 24320 18752. MP_ISendRecv 24320 18752. MP_Wait 42476 MP_ISend 16020 108028. MP_IRecv 16020 108028. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.031 0.062 235.670 235.672 qs_mol_dyn_low 1 2.0 0.003 0.003 235.216 235.227 qs_forces 11 3.9 0.005 0.005 234.755 234.756 qs_energies 11 4.9 0.001 0.002 229.126 229.136 scf_env_do_scf 11 5.9 0.001 0.001 212.365 212.369 scf_env_do_scf_inner_loop 117 6.6 0.003 0.008 191.312 191.314 qs_scf_new_mos 117 7.6 0.001 0.001 150.670 150.897 qs_scf_loop_do_ot 117 8.6 0.001 0.001 150.669 150.896 ot_scf_mini 117 9.6 0.003 0.003 144.193 144.419 velocity_verlet 10 3.0 0.001 0.002 123.455 123.460 dbcsr_multiply_generic 2507 12.6 0.177 0.182 120.420 121.047 multiply_cannon 2507 13.6 0.242 0.253 99.791 101.497 multiply_cannon_loop 2507 14.6 1.969 2.043 97.507 98.941 ot_mini 117 10.6 0.001 0.001 62.527 62.807 qs_ot_get_p 128 10.4 0.001 0.001 60.145 60.459 qs_ot_p2m_diag 83 11.4 0.079 0.091 53.600 53.665 cp_dbcsr_syevd 83 12.4 0.005 0.006 51.542 51.542 cp_fm_diag_elpa 83 13.4 0.000 0.000 48.438 48.479 cp_fm_diag_elpa_base 83 14.4 48.359 48.401 48.433 48.472 multiply_cannon_multrec 60168 15.6 34.127 36.198 42.032 43.833 qs_ot_get_derivative 117 11.6 0.001 0.002 37.719 37.935 rebuild_ks_matrix 128 8.3 0.001 0.001 34.085 34.299 qs_ks_build_kohn_sham_matrix 128 9.3 0.016 0.017 34.084 34.298 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.643 30.857 multiply_cannon_sync_h2d 60168 15.6 28.740 30.728 28.740 30.728 mp_waitall_1 267128 16.5 25.832 28.498 25.832 28.498 apply_preconditioner_dbcsr 128 12.6 0.000 0.001 24.469 25.272 apply_single 128 13.6 0.001 0.001 24.469 25.271 ot_diis_step 117 11.6 0.008 0.008 24.635 24.636 init_scf_loop 11 6.9 0.000 0.000 20.972 20.973 qs_ot_get_derivative_diag 77 12.4 0.002 0.002 16.543 16.731 prepare_preconditioner 11 7.9 0.000 0.000 16.319 16.357 make_preconditioner 11 8.9 0.000 0.000 16.319 16.357 multiply_cannon_metrocomm3 60168 15.6 0.117 0.122 14.052 16.061 make_full_inverse_cholesky 11 9.9 0.000 0.000 15.532 15.675 sum_up_and_integrate 128 10.3 0.089 0.108 14.523 14.541 integrate_v_rspace 128 11.3 0.004 0.005 14.434 14.455 make_m2s 5014 13.6 0.103 0.111 13.952 14.291 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.105 14.216 calculate_rho_elec 128 8.7 0.046 0.065 14.104 14.216 make_images 5014 14.6 0.400 0.420 13.772 14.125 init_scf_run 11 5.9 0.000 0.002 12.517 12.517 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.516 12.517 density_rs2pw 128 9.7 0.006 0.007 7.510 10.722 cp_fm_cholesky_invert 11 10.9 9.338 9.347 9.338 9.347 wfi_extrapolate 11 7.9 0.001 0.001 9.196 9.196 rs_pw_transfer 1046 11.9 0.016 0.019 5.957 9.152 pw_transfer 1547 11.6 0.076 0.095 8.300 8.568 calculate_dm_sparse 128 9.5 0.001 0.001 8.336 8.436 fft_wrap_pw1pw2 1291 12.7 0.010 0.012 8.095 8.369 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 8.051 8.188 dbcsr_mm_accdrv_process 124484 16.2 2.772 2.971 7.425 7.988 make_images_data 5014 15.6 0.066 0.071 6.857 7.823 grid_integrate_task_list 128 12.3 7.049 7.598 7.049 7.598 qs_ot_get_orbitals 117 10.6 0.001 0.001 7.431 7.540 fft_wrap_pw1pw2_140 523 13.2 0.444 0.519 6.934 7.252 hybrid_alltoall_any 5200 16.5 0.292 2.251 6.010 7.081 fft3d_ps 1291 14.7 2.108 2.878 6.884 7.046 multiply_cannon_metrocomm1 60168 15.6 0.092 0.095 5.094 6.946 mp_sum_l 7870 13.0 5.396 6.718 5.396 6.718 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.697 6.704 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.847 5.957 mp_waitany 16020 13.9 2.632 5.833 2.632 5.833 grid_collocate_task_list 128 9.7 4.545 5.790 4.545 5.790 rs_pw_transfer_RS2PW_140 139 11.5 0.278 0.299 2.108 5.340 mp_alltoall_d11v 2415 14.1 4.273 5.167 4.273 5.167 potential_pw2rs 128 12.3 0.010 0.011 4.875 4.903 cp_fm_cholesky_decompose 22 10.9 4.759 4.775 4.759 4.775 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="400", plot="h2o_256_md", label="(8n/12r/1t)", y=235.672000, yerr=0.000000 PlotPoint: name="401", plot="h2o_256_md_mem", label="(8n/12r/1t)", y=596.454545, yerr=7.924228 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/16/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420239992832 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528891191296 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514751E+12 0.0% 0.0% 100.0% flops max/rank 2.183246E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755938624 0.0% 0.0% 100.0% number of processed stacks 5975232 0.0% 0.0% 100.0% average stack size 0.0 0.0 1130.7 marketing flops 144.580175E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 827.125760E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 2406720 MPI messages size (bytes): total size 4.100942E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.703955E+06 MPI breakdown and total messages size (bytes): size <= 128 14916 0 128 < size <= 8192 0 0 8192 < size <= 32768 70860 2317615104 32768 < size <= 131072 722992 55511613440 131072 < size <= 4194304 1375664 1398181724160 4194304 < size <= 16777216 154704 1463834332048 16777216 < size 67584 1181116006400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58363. MP_Allreduce 10978 967. MP_Sync 87 MP_Alltoall 1969 5618882. MP_SendRecv 12032 47072. MP_ISendRecv 12032 47072. MP_Wait 25916 MP_ISend 11748 212467. MP_IRecv 11748 212467. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.033 0.061 225.994 225.999 qs_mol_dyn_low 1 2.0 0.003 0.005 224.694 225.480 qs_forces 11 3.9 0.006 0.018 224.571 224.576 qs_energies 11 4.9 0.001 0.004 217.729 217.743 scf_env_do_scf 11 5.9 0.001 0.002 201.302 201.312 scf_env_do_scf_inner_loop 117 6.6 0.005 0.012 167.841 167.844 dbcsr_multiply_generic 2507 12.6 0.186 0.191 129.066 130.342 qs_scf_new_mos 117 7.6 0.001 0.001 126.971 127.446 qs_scf_loop_do_ot 117 8.6 0.001 0.001 126.970 127.445 ot_scf_mini 117 9.6 0.004 0.005 122.145 122.697 velocity_verlet 10 3.0 0.014 0.018 121.780 121.782 multiply_cannon 2507 13.6 0.477 0.535 84.579 113.195 multiply_cannon_loop 2507 14.6 1.242 1.283 74.162 76.723 mp_waitall_1 214728 16.6 49.384 70.808 49.384 70.808 ot_mini 117 10.6 0.001 0.001 50.315 50.790 make_m2s 5014 13.6 0.088 0.095 38.642 47.306 make_images 5014 14.6 1.160 1.352 38.436 47.102 make_images_data 5014 15.6 0.063 0.071 32.934 41.843 hybrid_alltoall_any 5200 16.5 0.342 1.480 28.512 41.022 qs_ot_get_orbitals 117 10.6 0.001 0.001 36.693 36.766 multiply_cannon_multrec 30084 15.6 21.783 26.496 31.369 36.594 mp_allgather_i34 2507 14.6 8.991 36.286 8.991 36.286 rebuild_ks_matrix 128 8.3 0.001 0.001 33.844 34.440 qs_ks_build_kohn_sham_matrix 128 9.3 0.017 0.020 33.843 34.439 init_scf_loop 11 6.9 0.001 0.004 33.370 33.371 qs_ks_update_qs_env 128 7.6 0.001 0.001 30.477 31.024 multiply_cannon_metrocomm3 30084 15.6 0.090 0.098 16.205 29.050 prepare_preconditioner 11 7.9 0.000 0.000 28.911 28.993 make_preconditioner 11 8.9 0.000 0.003 28.911 28.993 qs_ot_get_derivative 117 11.6 0.002 0.002 28.043 28.589 make_full_inverse_cholesky 11 9.9 0.000 0.000 27.606 28.133 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 22.260 23.492 apply_single 128 13.6 0.001 0.001 22.260 23.492 qs_ot_get_p 128 10.4 0.001 0.001 22.241 22.935 multiply_cannon_sync_h2d 30084 15.6 19.118 22.176 19.118 22.176 ot_diis_step 117 11.6 0.016 0.030 22.082 22.085 qs_ot_p2m_diag 83 11.4 0.188 0.216 17.404 17.448 cp_fm_cholesky_invert 11 10.9 16.828 16.841 16.828 16.841 cp_dbcsr_syevd 83 12.4 0.006 0.006 16.244 16.246 sum_up_and_integrate 128 10.3 0.117 0.133 15.118 15.149 integrate_v_rspace 128 11.3 0.004 0.005 15.001 15.035 qs_rho_update_rho_low 128 7.7 0.001 0.001 14.454 14.489 calculate_rho_elec 128 8.7 0.088 0.106 14.453 14.489 cp_fm_diag_elpa 83 13.4 0.000 0.000 12.967 13.000 cp_fm_diag_elpa_base 83 14.4 12.710 12.808 12.961 12.989 init_scf_run 11 5.9 0.000 0.001 11.606 11.608 scf_env_initial_rho_setup 11 6.9 0.001 0.002 11.606 11.608 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 11.074 11.484 multiply_cannon_metrocomm4 27577 15.6 0.099 0.114 3.776 10.555 density_rs2pw 128 9.7 0.006 0.006 7.803 10.355 mp_irecv_dv 69486 16.3 3.579 10.169 3.579 10.169 dbcsr_mm_accdrv_process 62242 16.2 4.407 5.393 9.046 9.668 pw_transfer 1547 11.6 0.087 0.102 9.276 9.365 fft_wrap_pw1pw2 1291 12.7 0.011 0.012 9.049 9.142 rs_pw_transfer 1046 11.9 0.014 0.016 6.043 8.608 wfi_extrapolate 11 7.9 0.001 0.001 8.515 8.515 fft_wrap_pw1pw2_140 523 13.2 0.474 0.529 7.921 8.028 grid_integrate_task_list 128 12.3 7.173 7.575 7.173 7.575 fft3d_ps 1291 14.7 2.758 2.932 7.412 7.456 cp_fm_cholesky_decompose 22 10.9 7.185 7.271 7.185 7.271 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 6.235 6.966 calculate_dm_sparse 128 9.5 0.001 0.001 6.485 6.634 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.003 6.132 6.144 mp_sum_l 7870 13.0 4.080 5.944 4.080 5.944 grid_collocate_task_list 128 9.7 4.701 5.888 4.701 5.888 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.000 5.245 5.431 potential_pw2rs 128 12.3 0.015 0.016 5.350 5.375 mp_alltoall_d11v 2415 14.1 4.237 5.374 4.237 5.374 mp_waitany 11748 13.9 2.536 5.112 2.536 5.112 rs_pw_transfer_RS2PW_140 139 11.5 0.351 0.373 2.101 4.659 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="402", plot="h2o_256_md", label="(8n/6r/2t)", y=225.999000, yerr=0.000000 PlotPoint: name="403", plot="h2o_256_md_mem", label="(8n/6r/2t)", y=788.000000, yerr=2.044949 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/17/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430457200640 0.0% 0.0% 100.0% flops 32 x 32 x 32 1962800054272 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986252263424 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992001093632 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613077360640 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239162695680 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239162695680 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.232994E+12 0.0% 0.0% 100.0% flops max/rank 2.951022E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806382528 0.0% 0.0% 100.0% number of processed stacks 4017216 0.0% 0.0% 100.0% average stack size 0.0 0.0 1694.3 marketing flops 145.650931E+12 ------------------------------------------------------------------------------- # multiplications 2529 max memory usage/rank 942.637056E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1052064 MPI messages size (bytes): total size 2.737208E+12 min size 0.000000E+00 max size 26.214400E+06 average size 2.601750E+06 MPI breakdown and total messages size (bytes): size <= 128 6424 0 128 < size <= 8192 0 0 8192 < size <= 32768 264 8650752 32768 < size <= 131072 284544 37295751168 131072 < size <= 4194304 665856 1004519030784 4194304 < size <= 16777216 66080 937890532432 16777216 < size 28896 757491302400 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4043 57635. MP_Allreduce 11104 1003. MP_Sync 88 MP_Alltoall 1724 9394234. MP_SendRecv 7998 75008. MP_ISendRecv 7998 75008. MP_Wait 21986 MP_ISend 11836 275177. MP_IRecv 11836 275177. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.088 0.131 214.202 214.204 qs_mol_dyn_low 1 2.0 0.003 0.004 213.618 213.631 qs_forces 11 3.9 0.004 0.005 213.524 213.527 qs_energies 11 4.9 0.005 0.036 206.788 206.802 scf_env_do_scf 11 5.9 0.001 0.001 190.649 190.650 velocity_verlet 10 3.0 0.002 0.002 149.638 149.640 scf_env_do_scf_inner_loop 118 6.6 0.006 0.025 124.378 124.381 dbcsr_multiply_generic 2529 12.6 0.181 0.209 82.937 84.179 qs_scf_new_mos 118 7.6 0.001 0.001 81.170 81.488 qs_scf_loop_do_ot 118 8.6 0.001 0.002 81.169 81.487 ot_scf_mini 118 9.6 0.004 0.004 77.011 77.388 multiply_cannon 2529 13.6 0.508 0.529 62.553 67.614 init_scf_loop 11 6.9 0.002 0.016 66.172 66.177 multiply_cannon_loop 2529 14.6 0.855 0.883 59.269 62.290 prepare_preconditioner 11 7.9 0.001 0.006 62.065 62.117 make_preconditioner 11 8.9 0.001 0.009 62.065 62.117 make_full_inverse_cholesky 11 9.9 0.000 0.000 59.702 61.071 ot_mini 118 10.6 0.001 0.001 43.530 43.905 cp_fm_cholesky_decompose 22 10.9 38.674 38.739 38.674 38.739 mp_waitall_1 172006 16.6 25.394 34.712 25.394 34.712 rebuild_ks_matrix 129 8.3 0.001 0.001 31.374 31.842 qs_ks_build_kohn_sham_matrix 129 9.3 0.016 0.017 31.373 31.842 qs_ks_update_qs_env 129 7.6 0.001 0.001 28.236 28.663 multiply_cannon_multrec 20232 15.6 13.612 16.760 22.355 25.472 multiply_cannon_metrocomm3 20232 15.6 0.058 0.063 15.403 25.192 qs_ot_get_derivative 118 11.6 0.002 0.002 23.594 23.971 apply_preconditioner_dbcsr 129 12.6 0.000 0.000 20.495 21.700 apply_single 129 13.6 0.001 0.001 20.495 21.699 ot_diis_step 118 11.6 0.018 0.019 19.835 19.835 qs_ot_get_p 129 10.4 0.001 0.001 18.746 19.215 multiply_cannon_sync_h2d 20232 15.6 14.408 16.090 14.408 16.090 make_m2s 5058 13.6 0.080 0.086 14.853 15.943 make_images 5058 14.6 1.194 1.296 14.622 15.710 sum_up_and_integrate 129 10.3 0.135 0.147 14.953 14.986 integrate_v_rspace 129 11.3 0.004 0.004 14.818 14.851 qs_rho_update_rho_low 129 7.7 0.001 0.001 14.651 14.686 calculate_rho_elec 129 8.7 0.133 0.149 14.650 14.685 qs_ot_p2m_diag 84 11.4 0.269 0.276 14.416 14.424 cp_fm_cholesky_invert 11 10.9 14.197 14.205 14.197 14.205 cp_dbcsr_syevd 84 12.4 0.050 0.073 13.413 13.414 init_scf_run 11 5.9 0.000 0.001 11.007 11.007 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.007 11.007 make_images_data 5058 15.6 0.060 0.069 9.241 10.761 hybrid_alltoall_any 5245 16.5 0.436 2.003 8.132 10.302 cp_fm_diag_elpa 84 13.4 0.000 0.001 10.211 10.262 cp_fm_diag_elpa_base 84 14.4 9.777 9.942 10.186 10.204 pw_transfer 1559 11.6 0.087 0.107 9.357 9.478 density_rs2pw 129 9.7 0.007 0.012 7.375 9.465 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.070 9.348 multiply_cannon_metrocomm4 17703 15.6 0.064 0.075 3.467 9.289 fft_wrap_pw1pw2 1301 12.7 0.010 0.011 9.131 9.255 mp_irecv_dv 50659 16.2 3.343 9.044 3.343 9.044 dbcsr_mm_accdrv_process 41846 16.2 4.680 5.547 8.190 8.598 fft_wrap_pw1pw2_140 527 13.2 0.483 0.532 8.099 8.235 grid_integrate_task_list 129 12.3 7.356 7.773 7.356 7.773 fft3d_ps 1301 14.7 2.692 2.921 7.380 7.483 wfi_extrapolate 11 7.9 0.001 0.001 7.432 7.432 rs_pw_transfer 1054 12.0 0.014 0.016 5.197 7.295 cp_fm_upper_to_full 106 14.8 5.707 7.187 5.707 7.187 dbcsr_complete_redistribute 397 12.7 1.167 1.210 4.595 6.331 calculate_dm_sparse 129 9.5 0.001 0.001 5.807 5.912 qs_ot_get_derivative_taylor 40 13.0 0.001 0.001 4.749 5.869 grid_collocate_task_list 129 9.7 4.940 5.841 4.940 5.841 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.622 5.629 mp_sum_l 7936 13.1 3.710 5.400 3.710 5.400 mp_alltoall_d11v 2429 14.1 4.530 5.258 4.530 5.258 copy_fm_to_dbcsr 210 11.7 0.002 0.002 3.395 5.129 potential_pw2rs 129 12.3 0.020 0.023 4.909 4.924 mp_allgather_i34 2529 14.6 1.795 4.811 1.795 4.811 cp_dbcsr_sm_fm_multiply_core 37 10.5 0.000 0.001 4.540 4.671 mp_waitany 11836 13.9 2.422 4.606 2.422 4.606 mp_bcast_b_src 212 11.1 4.249 4.593 4.249 4.593 external_control 128 7.2 0.131 4.189 4.322 4.450 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="404", plot="h2o_256_md", label="(8n/4r/3t)", y=214.204000, yerr=0.000000 PlotPoint: name="405", plot="h2o_256_md_mem", label="(8n/4r/3t)", y=893.818182, yerr=6.146961 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/18/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1430454546432 0.0% 0.0% 100.0% flops 32 x 32 x 32 1975684956160 0.0% 0.0% 100.0% flops 22 x 9 x 32 1986255912960 0.0% 0.0% 100.0% flops 9 x 22 x 32 1992006770688 0.0% 0.0% 100.0% flops 22 x 22 x 32 2753958699008 0.0% 0.0% 100.0% flops 32 x 32 x 9 4454954827776 0.0% 0.0% 100.0% flops 32 x 32 x 22 5444944789504 0.0% 0.0% 100.0% flops 9 x 32 x 32 5492290093056 0.0% 0.0% 100.0% flops 22 x 32 x 32 6712799002624 0.0% 0.0% 100.0% flops 9 x 32 x 9 11613065416704 0.0% 0.0% 100.0% flops 22 x 32 x 9 15239182565376 0.0% 0.0% 100.0% flops 9 x 32 x 22 15239182565376 0.0% 0.0% 100.0% flops 22 x 32 x 22 19911132921856 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 94.245913E+12 0.0% 0.0% 100.0% flops max/rank 4.387845E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6806580192 0.0% 0.0% 100.0% number of processed stacks 6033792 0.0% 0.0% 100.0% average stack size 0.0 0.0 1128.1 marketing flops 145.664755E+12 ------------------------------------------------------------------------------- # multiplications 2535 max memory usage/rank 1.143865E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 1155960 MPI messages size (bytes): total size 2.039892E+12 min size 0.000000E+00 max size 17.653760E+06 average size 1.764674E+06 MPI breakdown and total messages size (bytes): size <= 128 6996 0 128 < size <= 8192 0 0 8192 < size <= 32768 396 8650752 32768 < size <= 131072 323584 36561747968 131072 < size <= 4194304 723224 792350162944 4194304 < size <= 16777216 70800 669922351760 16777216 < size 30960 541065216000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4041 57660. MP_Allreduce 11099 1087. MP_Sync 88 MP_Alltoall 1724 12509527. MP_SendRecv 5934 75008. MP_ISendRecv 5934 75008. MP_Wait 22612 MP_ISend 15064 244788. MP_IRecv 15064 244788. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.054 0.130 232.317 232.326 qs_mol_dyn_low 1 2.0 0.004 0.013 231.773 231.783 qs_forces 11 3.9 0.027 0.035 230.750 230.761 qs_energies 11 4.9 0.010 0.075 223.433 223.469 scf_env_do_scf 11 5.9 0.001 0.001 205.568 205.576 velocity_verlet 10 3.0 0.002 0.003 165.619 165.659 scf_env_do_scf_inner_loop 118 6.6 0.005 0.019 158.702 158.703 qs_scf_new_mos 118 7.6 0.001 0.001 113.921 114.230 qs_scf_loop_do_ot 118 8.6 0.001 0.001 113.920 114.229 dbcsr_multiply_generic 2535 12.6 0.187 0.192 111.616 112.132 ot_scf_mini 118 9.6 0.003 0.004 109.369 109.674 multiply_cannon 2535 13.6 0.563 0.599 85.572 89.742 multiply_cannon_loop 2535 14.6 1.184 1.218 81.674 84.339 ot_mini 118 10.6 0.001 0.001 74.030 74.310 mp_waitall_1 149508 16.7 47.561 58.848 47.561 58.848 qs_ot_get_derivative 118 11.6 0.002 0.002 54.206 54.502 init_scf_loop 11 6.9 0.001 0.004 46.742 46.743 multiply_cannon_metrocomm3 30420 15.6 0.047 0.050 30.047 46.447 prepare_preconditioner 11 7.9 0.000 0.000 42.629 42.660 make_preconditioner 11 8.9 0.000 0.002 42.629 42.660 make_full_inverse_cholesky 11 9.9 0.000 0.000 36.295 41.237 mp_sum_l 7954 13.1 3.777 33.781 3.777 33.781 multiply_cannon_metrocomm1 30420 15.6 0.046 0.047 7.053 32.383 multiply_cannon_multrec 30420 15.6 14.295 19.192 26.573 31.381 rebuild_ks_matrix 129 8.3 0.001 0.001 30.557 30.799 qs_ks_build_kohn_sham_matrix 129 9.3 0.017 0.019 30.557 30.799 qs_ks_update_qs_env 129 7.6 0.001 0.001 27.503 27.715 qs_ot_get_p 129 10.4 0.001 0.001 21.436 21.722 make_m2s 5070 13.6 0.097 0.101 20.352 21.531 make_images 5070 14.6 1.955 2.248 20.043 21.221 ot_diis_step 118 11.6 0.018 0.018 19.703 19.705 apply_preconditioner_dbcsr 129 12.6 0.000 0.001 19.265 19.658 apply_single 129 13.6 0.001 0.001 19.265 19.658 qs_ot_p2m_diag 84 11.4 0.348 0.396 17.256 17.308 cp_fm_upper_to_full 106 14.8 11.361 16.697 11.361 16.697 cp_fm_cholesky_invert 11 10.9 16.512 16.521 16.512 16.521 cp_dbcsr_syevd 84 12.4 0.070 0.096 15.935 15.937 sum_up_and_integrate 129 10.3 0.142 0.152 15.135 15.157 qs_rho_update_rho_low 129 7.7 0.001 0.001 15.092 15.126 calculate_rho_elec 129 8.7 0.177 0.192 15.091 15.125 integrate_v_rspace 129 11.3 0.004 0.004 14.993 15.020 make_images_data 5070 15.6 0.063 0.068 10.956 12.727 cp_fm_diag_elpa 84 13.4 0.000 0.000 12.634 12.705 multiply_cannon_sync_h2d 30420 15.6 11.694 12.695 11.694 12.695 dbcsr_complete_redistribute 397 12.7 1.502 1.617 8.958 12.662 cp_fm_diag_elpa_base 84 14.4 11.623 11.958 12.602 12.613 dbcsr_mm_accdrv_process 62852 16.2 7.472 8.616 11.846 12.357 hybrid_alltoall_any 5257 16.5 0.529 2.238 9.885 11.898 copy_fm_to_dbcsr 210 11.7 0.002 0.002 7.553 11.284 init_scf_run 11 5.9 0.000 0.002 11.273 11.274 scf_env_initial_rho_setup 11 6.9 0.001 0.001 11.273 11.274 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 6.311 9.958 pw_transfer 1559 11.6 0.089 0.109 9.763 9.833 qs_ot_get_derivative_diag 78 12.4 0.002 0.003 9.507 9.721 fft_wrap_pw1pw2 1301 12.7 0.011 0.012 9.533 9.608 mp_alltoall_i22 720 14.1 5.560 9.239 5.560 9.239 density_rs2pw 129 9.7 0.006 0.006 7.484 9.062 fft_wrap_pw1pw2_140 527 13.2 0.488 0.499 8.444 8.531 grid_integrate_task_list 129 12.3 7.507 8.036 7.507 8.036 fft3d_ps 1301 14.7 2.802 2.901 7.742 7.803 wfi_extrapolate 11 7.9 0.001 0.001 7.752 7.752 cp_fm_cholesky_decompose 22 10.9 7.654 7.739 7.654 7.739 multiply_cannon_metrocomm4 25350 15.6 0.084 0.097 2.830 7.268 rs_pw_transfer 1054 12.0 0.016 0.031 5.460 7.172 mp_bcast_b_src 212 11.1 6.231 7.011 6.231 7.011 mp_irecv_dv 76889 16.2 2.677 6.992 2.677 6.992 calculate_dm_sparse 129 9.5 0.001 0.001 6.497 6.601 external_control 128 7.2 0.262 6.287 6.378 6.514 mp_alltoall_d11v 2429 14.1 5.047 6.493 5.047 6.493 grid_collocate_task_list 129 9.7 5.109 5.812 5.109 5.812 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.471 5.509 qs_energies_init_hamiltonians 11 5.9 0.013 0.065 5.079 5.107 potential_pw2rs 129 12.3 0.023 0.023 4.815 4.837 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="406", plot="h2o_256_md", label="(8n/3r/4t)", y=232.326000, yerr=0.000000 PlotPoint: name="407", plot="h2o_256_md_mem", label="(8n/3r/4t)", y=1072.909091, yerr=21.985344 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/19/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1420241154048 0.0% 0.0% 100.0% flops 32 x 32 x 32 1943472701440 0.0% 0.0% 100.0% flops 22 x 9 x 32 1972057190400 0.0% 0.0% 100.0% flops 9 x 22 x 32 1977770336256 0.0% 0.0% 100.0% flops 22 x 22 x 32 2734287699968 0.0% 0.0% 100.0% flops 32 x 32 x 9 4416300122112 0.0% 0.0% 100.0% flops 32 x 32 x 22 5397700149248 0.0% 0.0% 100.0% flops 9 x 32 x 32 5443971710976 0.0% 0.0% 100.0% flops 22 x 32 x 32 6653743202304 0.0% 0.0% 100.0% flops 9 x 32 x 9 11528896499712 0.0% 0.0% 100.0% flops 22 x 32 x 9 15129160814592 0.0% 0.0% 100.0% flops 9 x 32 x 22 15129160814592 0.0% 0.0% 100.0% flops 22 x 32 x 22 19767995056128 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 93.514757E+12 0.0% 0.0% 100.0% flops max/rank 5.865088E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6755939872 0.0% 0.0% 100.0% number of processed stacks 1960712 0.0% 0.0% 100.0% average stack size 0.0 0.0 3445.7 marketing flops 144.579337E+12 ------------------------------------------------------------------------------- # multiplications 2507 max memory usage/rank 1.502466E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 240672 MPI messages size (bytes): total size 1.331455E+12 min size 0.000000E+00 max size 52.428800E+06 average size 5.532238E+06 MPI breakdown and total messages size (bytes): size <= 128 1452 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 132 8650752 131072 < size <= 4194304 113904 59718500352 4194304 < size <= 16777216 104976 550376570880 16777216 < size 20208 721350154512 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 14 12. MP_Allreduce 8931 51. MP_Alltoall 9654 799394. MP_ISend 40068 2102573. MP_IRecv 40068 2101675. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3992 58352. MP_Allreduce 10977 1175. MP_Sync 87 MP_Alltoall 1712 18838222. MP_SendRecv 3840 122880. MP_ISendRecv 3840 122880. MP_Wait 16122 MP_ISend 10680 423556. MP_IRecv 10680 423556. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.029 0.078 212.209 212.211 qs_mol_dyn_low 1 2.0 0.003 0.003 211.779 211.787 qs_forces 11 3.9 0.004 0.005 211.630 211.638 qs_energies 11 4.9 0.001 0.001 204.011 204.019 scf_env_do_scf 11 5.9 0.001 0.001 186.531 186.535 velocity_verlet 10 3.0 0.002 0.002 151.820 151.824 scf_env_do_scf_inner_loop 117 6.6 0.004 0.012 151.017 151.018 dbcsr_multiply_generic 2507 12.6 0.223 0.236 105.519 105.987 qs_scf_new_mos 117 7.6 0.001 0.001 105.171 105.264 qs_scf_loop_do_ot 117 8.6 0.001 0.001 105.171 105.264 ot_scf_mini 117 9.6 0.003 0.004 100.744 100.814 multiply_cannon 2507 13.6 0.582 0.619 86.019 90.249 multiply_cannon_loop 2507 14.6 0.440 0.452 81.260 82.073 ot_mini 117 10.6 0.001 0.001 70.950 71.012 mp_waitall_1 125778 16.7 56.977 64.315 56.977 64.315 qs_ot_get_derivative 117 11.6 0.016 0.041 51.081 51.146 apply_preconditioner_dbcsr 128 12.6 0.000 0.000 50.648 50.972 apply_single 128 13.6 0.001 0.001 50.648 50.971 multiply_cannon_metrocomm3 10028 15.6 0.023 0.024 31.799 50.240 multiply_cannon_metrocomm1 10028 15.6 0.028 0.029 16.234 38.510 init_scf_loop 11 6.9 0.000 0.000 35.369 35.370 prepare_preconditioner 11 7.9 0.000 0.000 31.424 31.471 make_preconditioner 11 8.9 0.000 0.000 31.423 31.471 rebuild_ks_matrix 128 8.3 0.001 0.001 30.157 30.226 qs_ks_build_kohn_sham_matrix 128 9.3 0.018 0.018 30.157 30.226 make_full_inverse_cholesky 11 9.9 0.000 0.000 29.239 29.518 qs_ks_update_qs_env 128 7.6 0.001 0.001 27.390 27.452 multiply_cannon_multrec 10028 15.6 10.466 14.663 17.944 20.766 ot_diis_step 117 11.6 0.020 0.021 19.802 19.802 make_m2s 5014 13.6 0.066 0.072 15.931 18.136 cp_fm_cholesky_invert 11 10.9 17.867 17.872 17.867 17.872 make_images 5014 14.6 2.256 2.644 15.626 17.833 qs_ot_get_p 128 10.4 0.001 0.001 16.925 17.011 qs_rho_update_rho_low 128 7.7 0.001 0.001 15.539 15.589 calculate_rho_elec 128 8.7 0.259 0.269 15.538 15.588 sum_up_and_integrate 128 10.3 0.180 0.190 15.163 15.208 integrate_v_rspace 128 11.3 0.004 0.004 14.982 15.034 qs_ot_p2m_diag 83 11.4 0.496 0.502 13.254 13.271 make_images_data 5014 15.6 0.052 0.060 9.721 12.198 cp_dbcsr_syevd 83 12.4 0.006 0.006 12.124 12.126 hybrid_alltoall_any 5200 16.5 0.850 3.833 9.545 12.062 multiply_cannon_sync_h2d 10028 15.6 11.649 11.973 11.649 11.973 init_scf_run 11 5.9 0.000 0.001 10.684 10.685 scf_env_initial_rho_setup 11 6.9 0.002 0.003 10.684 10.684 pw_transfer 1547 11.6 0.085 0.093 9.961 9.994 fft_wrap_pw1pw2 1291 12.7 0.010 0.011 9.739 9.778 cp_fm_diag_elpa 83 13.4 0.000 0.000 9.143 9.154 cp_fm_diag_elpa_base 83 14.4 8.895 8.978 9.132 9.144 fft_wrap_pw1pw2_140 523 13.2 0.495 0.515 8.588 8.633 grid_integrate_task_list 128 12.3 7.754 8.202 7.754 8.202 density_rs2pw 128 9.7 0.005 0.006 7.117 8.002 cp_fm_cholesky_decompose 22 10.9 7.868 7.976 7.868 7.976 fft3d_ps 1291 14.7 2.706 2.782 7.903 7.932 qs_ot_get_derivative_diag 77 12.4 0.002 0.003 7.869 7.912 dbcsr_mm_accdrv_process 20762 16.1 2.690 3.689 7.103 7.824 wfi_extrapolate 11 7.9 0.001 0.001 7.401 7.401 mp_allgather_i34 2507 14.6 2.957 7.332 2.957 7.332 mp_bcast_b_src 210 11.1 6.501 7.094 6.501 7.094 external_control 127 7.2 0.427 6.825 6.901 6.997 calculate_dm_sparse 128 9.5 0.001 0.001 6.161 6.252 grid_collocate_task_list 128 9.7 5.393 6.082 5.393 6.082 dbcsr_complete_redistribute 395 12.7 2.246 2.354 5.425 5.801 mp_alltoall_d11v 2415 14.1 5.089 5.750 5.089 5.750 cp_dbcsr_sm_fm_multiply 37 9.5 0.002 0.002 5.365 5.372 qs_energies_init_hamiltonians 11 5.9 0.001 0.001 5.295 5.296 rs_pw_transfer 1046 11.9 0.013 0.013 4.111 5.026 potential_pw2rs 128 12.3 0.027 0.028 4.584 4.595 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="408", plot="h2o_256_md", label="(8n/2r/6t)", y=212.211000, yerr=0.000000 PlotPoint: name="409", plot="h2o_256_md_mem", label="(8n/2r/6t)", y=1396.545455, yerr=44.811451 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/20/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 9 x 9 x 32 1410022950912 0.0% 0.0% 100.0% flops 32 x 32 x 32 1924145348608 0.0% 0.0% 100.0% flops 22 x 9 x 32 1957871443968 0.0% 0.0% 100.0% flops 9 x 22 x 32 1963544850432 0.0% 0.0% 100.0% flops 22 x 22 x 32 2714615709696 0.0% 0.0% 100.0% flops 32 x 32 x 9 4377645416448 0.0% 0.0% 100.0% flops 32 x 32 x 22 5350455508992 0.0% 0.0% 100.0% flops 9 x 32 x 32 5395653328896 0.0% 0.0% 100.0% flops 22 x 32 x 32 6594687401984 0.0% 0.0% 100.0% flops 9 x 32 x 9 11444706349056 0.0% 0.0% 100.0% flops 22 x 32 x 9 15019187724288 0.0% 0.0% 100.0% flops 9 x 32 x 22 15019187724288 0.0% 0.0% 100.0% flops 22 x 32 x 22 19624853225472 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 92.796577E+12 0.0% 0.0% 100.0% flops max/rank 11.606413E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 6705500544 0.0% 0.0% 100.0% number of processed stacks 1947808 0.0% 0.0% 100.0% average stack size 0.0 0.0 3442.6 marketing flops 143.507742E+12 ------------------------------------------------------------------------------- # multiplications 2485 max memory usage/rank 3.049914E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 99400 MPI messages size (bytes): total size 1.127422E+12 min size 0.000000E+00 max size 104.857600E+06 average size 11.342272E+06 MPI breakdown and total messages size (bytes): size <= 128 572 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 44 2883584 131072 < size <= 4194304 44768 34745614336 4194304 < size <= 16777216 43984 376564613120 16777216 < size 10032 716108613552 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 3943 59996. MP_Allreduce 10855 1518. MP_Sync 86 MP_Alltoall 1700 36954383. MP_SendRecv 1778 218624. MP_ISendRecv 1778 218624. MP_Wait 9728 MP_ISend 6360 1080477. MP_IRecv 6360 1080477. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.043 0.106 330.310 330.321 qs_mol_dyn_low 1 2.0 0.003 0.003 329.643 329.651 qs_forces 11 3.9 0.005 0.005 329.312 329.319 qs_energies 11 4.9 0.001 0.001 319.940 319.953 scf_env_do_scf 11 5.9 0.001 0.001 297.684 297.693 velocity_verlet 10 3.0 0.016 0.033 215.266 215.299 scf_env_do_scf_inner_loop 116 6.6 0.004 0.010 171.430 171.431 init_scf_loop 11 6.9 0.000 0.000 125.996 125.998 prepare_preconditioner 11 7.9 0.000 0.000 120.931 120.960 make_preconditioner 11 8.9 0.000 0.000 120.931 120.960 qs_scf_new_mos 116 7.6 0.001 0.001 120.427 120.528 qs_scf_loop_do_ot 116 8.6 0.001 0.001 120.426 120.527 make_full_inverse_cholesky 11 9.9 0.000 0.000 96.464 118.084 ot_scf_mini 116 9.6 0.004 0.004 115.714 115.748 dbcsr_multiply_generic 2485 12.5 0.210 0.222 81.942 82.447 cp_fm_upper_to_full 104 14.8 53.899 77.360 53.899 77.360 ot_mini 116 10.6 0.001 0.001 75.087 75.119 multiply_cannon 2485 13.5 0.713 0.750 57.911 58.413 multiply_cannon_loop 2485 14.5 0.467 0.473 54.371 55.681 ot_diis_step 116 11.6 0.033 0.111 51.140 51.141 dbcsr_complete_redistribute 393 12.7 4.000 4.041 30.143 43.666 copy_fm_to_dbcsr 208 11.6 0.002 0.002 26.720 40.280 rebuild_ks_matrix 127 8.3 0.001 0.001 38.398 38.436 qs_ks_build_kohn_sham_matrix 127 9.3 0.017 0.018 38.397 38.436 transfer_fm_to_dbcsr 11 9.9 0.000 0.000 24.421 37.844 mp_alltoall_i22 712 14.1 22.224 35.995 22.224 35.995 dbcsr_dot_sd 1305 12.0 3.691 3.721 35.365 35.503 qs_ks_update_qs_env 127 7.6 0.001 0.001 35.321 35.359 cp_fm_cholesky_invert 11 10.9 33.325 33.331 33.325 33.331 mp_sum_d 4420 12.1 32.527 32.926 32.527 32.926 mp_waitall_1 102768 16.8 27.567 31.284 27.567 31.284 qs_ot_get_p 127 10.4 0.001 0.001 25.424 25.442 qs_ot_get_derivative 116 11.6 0.002 0.003 23.921 23.956 qs_ot_p2m_diag 82 11.4 0.870 0.880 21.454 21.486 qs_rho_update_rho_low 127 7.7 0.001 0.001 20.845 20.863 calculate_rho_elec 127 8.7 0.479 0.480 20.845 20.863 make_m2s 4970 13.5 0.076 0.079 19.549 20.407 make_images 4970 14.5 3.720 3.820 19.075 19.935 sum_up_and_integrate 127 10.3 0.319 0.321 19.809 19.880 cp_dbcsr_syevd 82 12.4 0.007 0.007 19.757 19.759 integrate_v_rspace 127 11.3 0.004 0.004 19.489 19.560 multiply_cannon_metrocomm3 9940 15.5 0.023 0.024 18.444 19.557 apply_preconditioner_dbcsr 127 12.6 0.000 0.000 18.998 19.187 apply_single 127 13.6 0.001 0.001 18.998 19.187 multiply_cannon_multrec 9940 15.5 10.458 12.227 17.885 17.954 cp_fm_diag_elpa 82 13.4 0.000 0.000 16.606 16.608 cp_fm_diag_elpa_base 82 14.4 12.199 13.842 16.603 16.603 multiply_cannon_sync_h2d 9940 15.5 15.535 15.550 15.535 15.550 pw_transfer 1535 11.6 0.093 0.093 12.397 12.403 hybrid_alltoall_any 5155 16.4 1.292 3.014 10.570 12.367 init_scf_run 11 5.9 0.000 0.001 12.197 12.197 scf_env_initial_rho_setup 11 6.9 0.001 0.001 12.196 12.197 fft_wrap_pw1pw2 1281 12.7 0.011 0.012 12.162 12.167 make_images_data 4970 15.5 0.059 0.063 10.342 11.919 fft_wrap_pw1pw2_140 519 13.2 0.540 0.543 10.800 10.808 fft3d_ps 1281 14.7 2.729 2.738 10.210 10.224 mp_alltoall_d11v 2401 14.1 8.457 9.370 8.457 9.370 qs_ot_get_derivative_diag 76 12.4 0.002 0.003 9.299 9.340 wfi_extrapolate 11 7.9 0.001 0.001 9.096 9.096 dbcsr_mm_accdrv_process 20590 16.0 3.838 5.734 7.190 9.032 cp_fm_cholesky_decompose 22 10.9 8.979 9.000 8.979 9.000 grid_integrate_task_list 127 12.3 8.530 8.711 8.530 8.711 density_rs2pw 127 9.7 0.005 0.005 8.468 8.606 qs_energies_init_hamiltonians 11 5.9 0.006 0.011 8.028 8.029 calculate_dm_sparse 127 9.5 0.001 0.001 6.570 6.658 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="410", plot="h2o_256_md", label="(8n/1r/12t)", y=330.321000, yerr=0.000000 PlotPoint: name="411", plot="h2o_256_md_mem", label="(8n/1r/12t)", y=2739.545455, yerr=164.654108 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/21/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 2.766000E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 419739 0.0% 0.0% 100.0% average stack size 0.0 0.0 22952.9 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 1.261949E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 458208 MPI messages size (bytes): total size 3.456111E+12 min size 0.000000E+00 max size 18.735064E+06 average size 7.542668E+06 MPI breakdown and total messages size (bytes): size <= 128 112896 0 128 < size <= 8192 0 0 8192 < size <= 32768 224 5687808 32768 < size <= 131072 10528 813356544 131072 < size <= 4194304 36422 76284728544 4194304 < size <= 16777216 294266 3312457683808 16777216 < size 3872 66548597808 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 255669. MP_Allreduce 3059 6274. MP_Sync 4 MP_Alltoall 54 6805335. MP_SendRecv 285 19200. MP_ISendRecv 285 19200. MP_Wait 1017 MP_ISend 642 197829. MP_IRecv 642 197607. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.019 0.038 116.416 116.418 qs_energies 1 2.0 0.000 0.001 115.815 115.829 ls_scf 1 3.0 0.000 0.002 114.907 114.921 dbcsr_multiply_generic 111 6.7 0.014 0.015 103.871 104.041 multiply_cannon 111 7.7 0.017 0.020 86.274 88.421 multiply_cannon_loop 111 8.7 0.198 0.216 82.737 85.004 ls_scf_main 1 4.0 0.000 0.002 83.425 83.438 density_matrix_trs4 2 5.0 0.002 0.003 77.863 77.939 mp_waitall_1 11031 10.9 52.791 57.451 52.791 57.451 multiply_cannon_metrocomm1 2664 9.7 0.009 0.010 36.031 43.782 multiply_cannon_metrocomm3 2664 9.7 0.009 0.010 9.524 38.946 mp_sum_l 807 5.4 4.064 35.819 4.064 35.819 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.272 34.678 ls_scf_init_scf 1 4.0 0.000 0.000 28.437 28.438 ls_scf_init_matrix_S 1 5.0 0.000 0.000 27.267 27.323 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 25.147 25.169 multiply_cannon_multrec 2664 9.7 8.153 9.003 15.534 17.308 multiply_cannon_sync_h2d 2664 9.7 13.465 15.981 13.465 15.981 make_m2s 222 7.7 0.008 0.011 12.999 13.563 make_images 222 8.7 0.099 0.109 12.977 13.542 make_images_data 222 9.7 0.004 0.005 7.550 8.059 dbcsr_mm_accdrv_process 4760 10.4 0.508 0.617 7.000 7.938 hybrid_alltoall_any 227 10.6 0.215 1.832 6.462 7.684 dbcsr_mm_accdrv_process_sort 4760 11.4 6.292 7.188 6.292 7.188 calculate_norms 4752 9.8 5.517 6.198 5.517 6.198 apply_matrix_preconditioner 6 5.3 0.000 0.000 5.066 5.195 multiply_cannon_metrocomm4 2442 9.7 0.012 0.015 2.084 3.564 mp_irecv_dv 6231 10.9 2.067 3.529 2.067 3.529 make_images_sizes 222 9.7 0.000 0.000 0.674 3.396 mp_alltoall_i44 222 10.7 0.674 3.396 0.674 3.396 arnoldi_extremal 4 6.8 0.000 0.000 3.224 3.258 arnoldi_normal_ev 4 7.8 0.001 0.002 3.224 3.258 build_subspace 16 8.4 0.009 0.012 3.126 3.127 ls_scf_post 1 4.0 0.000 0.001 3.044 3.058 ls_scf_store_result 1 5.0 0.000 0.000 2.860 2.907 dbcsr_special_finalize 555 9.7 0.005 0.006 2.423 2.828 dbcsr_merge_single_wm 555 10.7 0.495 0.617 2.415 2.819 make_images_pack 222 9.7 2.206 2.615 2.208 2.617 dbcsr_matrix_vector_mult 304 9.0 0.006 0.013 2.311 2.550 dbcsr_sort_data 658 11.4 2.177 2.500 2.177 2.500 dbcsr_matrix_vector_mult_local 304 10.0 2.066 2.455 2.068 2.457 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.323 2.414 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="500", plot="h2o_32_nrep3_ls", label="(8n/12r/1t)", y=116.418000, yerr=0.000000 PlotPoint: name="501", plot="h2o_32_nrep3_ls_mem", label="(8n/12r/1t)", y=1142.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/22/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 5.588524E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 368848 0.0% 0.0% 100.0% average stack size 0.0 0.0 26119.8 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.111271E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 106560 MPI messages size (bytes): total size 2.699093E+12 min size 0.000000E+00 max size 72.286792E+06 average size 25.329324E+06 MPI breakdown and total messages size (bytes): size <= 128 23040 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 3264 325830144 131072 < size <= 4194304 5280 3328561104 4194304 < size <= 16777216 12709 156766962056 16777216 < size 62267 2538670978840 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 10339. MP_Sync 4 MP_Alltoall 47 15335933. MP_SendRecv 141 57600. MP_ISendRecv 141 57600. MP_Wait 687 MP_ISend 462 414589. MP_IRecv 462 413870. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.030 0.042 121.946 121.947 qs_energies 1 2.0 0.000 0.000 121.491 121.495 ls_scf 1 3.0 0.000 0.000 120.176 120.181 dbcsr_multiply_generic 111 6.7 0.015 0.016 106.196 106.526 multiply_cannon 111 7.7 0.030 0.082 84.466 87.932 ls_scf_main 1 4.0 0.000 0.000 86.025 86.029 multiply_cannon_loop 111 8.7 0.115 0.122 81.219 83.949 density_matrix_trs4 2 5.0 0.002 0.003 80.354 80.528 mp_waitall_1 9105 10.9 52.437 61.811 52.437 61.811 multiply_cannon_metrocomm3 1332 9.7 0.006 0.007 24.810 52.655 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 19.468 34.085 ls_scf_init_scf 1 4.0 0.000 0.000 30.623 30.624 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.439 29.526 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.027 27.046 multiply_cannon_multrec 1332 9.7 13.041 16.263 22.326 26.698 make_m2s 222 7.7 0.006 0.007 15.319 15.993 make_images 222 8.7 1.579 1.923 15.289 15.963 dbcsr_mm_accdrv_process 4041 10.4 0.261 0.447 8.891 10.447 dbcsr_mm_accdrv_process_sort 4041 11.4 8.486 10.003 8.486 10.003 make_images_data 222 9.7 0.004 0.004 8.792 9.782 hybrid_alltoall_any 227 10.6 0.521 2.450 8.228 9.135 mp_sum_l 807 5.4 5.103 7.965 5.103 7.965 multiply_cannon_metrocomm4 1221 9.7 0.007 0.008 3.254 7.647 mp_irecv_dv 3311 11.0 3.235 7.592 3.235 7.592 calculate_norms 2376 9.8 6.000 6.852 6.000 6.852 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.936 6.614 multiply_cannon_sync_h2d 1332 9.7 4.791 5.881 4.791 5.881 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.959 5.123 arnoldi_extremal 4 6.8 0.000 0.000 4.618 4.646 arnoldi_normal_ev 4 7.8 0.001 0.005 4.618 4.646 build_subspace 16 8.4 0.014 0.021 4.354 4.357 ls_scf_post 1 4.0 0.000 0.000 3.528 3.533 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.125 3.362 ls_scf_store_result 1 5.0 0.000 0.000 3.208 3.351 dbcsr_matrix_vector_mult_local 304 10.0 2.734 3.219 2.736 3.221 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.619 2.700 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="502", plot="h2o_32_nrep3_ls", label="(8n/6r/2t)", y=121.947000, yerr=0.000000 PlotPoint: name="503", plot="h2o_32_nrep3_ls_mem", label="(8n/6r/2t)", y=1710.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/23/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 8.404608E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 353133 0.0% 0.0% 100.0% average stack size 0.0 0.0 27282.1 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 2.701844E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 46176 MPI messages size (bytes): total size 1.924064E+12 min size 0.000000E+00 max size 108.059888E+06 average size 41.668048E+06 MPI breakdown and total messages size (bytes): size <= 128 9984 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 3328 1170063360 4194304 < size <= 16777216 1870 19378539600 16777216 < size 30994 1903514987232 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265470. MP_Allreduce 3058 11181. MP_Sync 4 MP_Alltoall 47 23526250. MP_SendRecv 93 57600. MP_ISendRecv 93 57600. MP_Wait 639 MP_ISend 462 560046. MP_IRecv 462 560662. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.060 0.104 126.441 126.443 qs_energies 1 2.0 0.000 0.001 125.594 125.622 ls_scf 1 3.0 0.003 0.022 124.170 124.188 dbcsr_multiply_generic 111 6.7 0.016 0.016 108.863 109.163 ls_scf_main 1 4.0 0.001 0.030 89.247 89.252 multiply_cannon 111 7.7 0.043 0.105 84.800 88.506 multiply_cannon_loop 111 8.7 0.099 0.104 81.290 85.711 density_matrix_trs4 2 5.0 0.002 0.004 83.250 83.411 mp_waitall_1 7281 11.0 55.449 66.145 55.449 66.145 multiply_cannon_metrocomm3 888 9.7 0.004 0.004 29.835 55.429 multiply_cannon_metrocomm1 888 9.7 0.002 0.003 16.464 38.528 ls_scf_init_scf 1 4.0 0.000 0.001 31.376 31.379 ls_scf_init_matrix_S 1 5.0 0.000 0.001 30.137 30.212 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.002 27.683 27.698 multiply_cannon_multrec 888 9.7 12.674 15.629 21.291 24.842 make_m2s 222 7.7 0.006 0.007 17.106 18.353 make_images 222 8.7 1.971 2.295 17.068 18.314 hybrid_alltoall_any 227 10.6 0.620 2.852 9.467 10.869 make_images_data 222 9.7 0.003 0.004 9.772 10.780 dbcsr_mm_accdrv_process 3754 10.4 0.265 0.409 8.127 9.332 mp_sum_l 807 5.4 5.396 9.195 5.396 9.195 dbcsr_mm_accdrv_process_sort 3754 11.4 7.757 8.923 7.757 8.923 multiply_cannon_sync_h2d 888 9.7 6.057 7.927 6.057 7.927 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 4.179 7.420 multiply_cannon_metrocomm4 777 9.7 0.004 0.005 2.457 7.219 mp_irecv_dv 2335 11.1 2.443 7.178 2.443 7.178 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.946 5.144 arnoldi_extremal 4 6.8 0.000 0.000 5.033 5.053 arnoldi_normal_ev 4 7.8 0.001 0.004 5.033 5.053 build_subspace 16 8.4 0.014 0.020 4.726 4.732 calculate_norms 1584 9.8 4.259 4.606 4.259 4.606 mp_allgather_i34 111 8.7 1.356 3.864 1.356 3.864 dbcsr_matrix_vector_mult 304 9.0 0.010 0.021 3.420 3.752 dbcsr_matrix_vector_mult_local 304 10.0 3.006 3.580 3.009 3.582 ls_scf_post 1 4.0 0.005 0.022 3.544 3.565 ls_scf_store_result 1 5.0 0.000 0.000 3.292 3.367 ls_scf_dm_to_ks 2 5.0 0.000 0.000 2.887 3.011 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="504", plot="h2o_32_nrep3_ls", label="(8n/4r/3t)", y=126.443000, yerr=0.000000 PlotPoint: name="505", plot="h2o_32_nrep3_ls_mem", label="(8n/4r/3t)", y=2216.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/24/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 10.747127E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 369794 0.0% 0.0% 100.0% average stack size 0.0 0.0 26053.0 marketing flops 1.742116E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 3.353096E+09 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 50616 MPI messages size (bytes): total size 1.536549E+12 min size 0.000000E+00 max size 72.286792E+06 average size 30.356986E+06 MPI breakdown and total messages size (bytes): size <= 128 10368 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 1056 104411904 131072 < size <= 4194304 3168 831638784 4194304 < size <= 16777216 3103 33613273640 16777216 < size 32921 1501999894888 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 266696. MP_Allreduce 3058 13371. MP_Sync 4 MP_Alltoall 47 30278988. MP_SendRecv 69 86400. MP_ISendRecv 69 86400. MP_Wait 531 MP_ISend 378 823502. MP_IRecv 378 823753. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.044 0.065 128.486 128.488 qs_energies 1 2.0 0.000 0.000 127.801 127.817 ls_scf 1 3.0 0.000 0.001 126.146 126.163 dbcsr_multiply_generic 111 6.7 0.017 0.017 109.850 110.076 ls_scf_main 1 4.0 0.000 0.001 90.116 90.117 multiply_cannon 111 7.7 0.068 0.155 83.067 87.252 density_matrix_trs4 2 5.0 0.002 0.011 84.001 84.096 multiply_cannon_loop 111 8.7 0.114 0.126 78.067 80.862 mp_waitall_1 6369 11.0 54.111 60.712 54.111 60.712 multiply_cannon_metrocomm3 1332 9.7 0.003 0.003 30.183 48.219 multiply_cannon_metrocomm1 1332 9.7 0.003 0.003 12.944 36.337 ls_scf_init_scf 1 4.0 0.000 0.001 32.790 32.792 ls_scf_init_matrix_S 1 5.0 0.000 0.001 31.449 31.507 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.007 28.984 28.998 multiply_cannon_multrec 1332 9.7 14.208 17.111 22.138 25.599 make_m2s 222 7.7 0.007 0.008 21.175 22.576 make_images 222 8.7 3.145 3.611 21.124 22.528 make_images_data 222 9.7 0.004 0.004 11.817 13.406 hybrid_alltoall_any 227 10.6 0.798 3.807 11.180 12.816 dbcsr_mm_accdrv_process 3641 10.4 0.218 0.410 7.561 9.074 dbcsr_mm_accdrv_process_sort 3641 11.4 7.190 8.667 7.190 8.667 mp_sum_l 807 5.4 4.030 7.376 4.030 7.376 multiply_cannon_sync_h2d 1332 9.7 5.571 6.226 5.571 6.226 multiply_cannon_metrocomm4 1110 9.7 0.004 0.006 2.089 6.026 mp_irecv_dv 3229 10.9 2.064 5.955 2.064 5.955 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 3.181 5.855 arnoldi_extremal 4 6.8 0.000 0.000 5.163 5.179 arnoldi_normal_ev 4 7.8 0.001 0.005 5.162 5.179 build_subspace 16 8.4 0.014 0.021 4.827 4.833 apply_matrix_preconditioner 6 5.3 0.000 0.000 4.519 4.714 calculate_norms 2376 9.8 4.198 4.558 4.198 4.558 mp_allgather_i34 111 8.7 2.128 4.516 2.128 4.516 dbcsr_matrix_vector_mult 304 9.0 0.010 0.020 3.553 3.844 dbcsr_matrix_vector_mult_local 304 10.0 3.170 3.661 3.172 3.663 dbcsr_sort_data 658 11.4 3.071 3.377 3.071 3.377 ls_scf_post 1 4.0 0.002 0.014 3.240 3.255 dbcsr_special_finalize 555 9.7 0.006 0.007 2.811 3.224 dbcsr_merge_single_wm 555 10.7 0.531 0.662 2.803 3.216 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.044 3.088 ls_scf_store_result 1 5.0 0.000 0.000 2.977 3.042 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="506", plot="h2o_32_nrep3_ls", label="(8n/3r/4t)", y=128.488000, yerr=0.000000 PlotPoint: name="507", plot="h2o_32_nrep3_ls_mem", label="(8n/3r/4t)", y=2718.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/25/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 15.383312E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 336818 0.0% 0.0% 100.0% average stack size 0.0 0.0 28603.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 4.623659E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 10656 MPI messages size (bytes): total size 1.149035E+12 min size 0.000000E+00 max size 203.538048E+06 average size 107.829832E+06 MPI breakdown and total messages size (bytes): size <= 128 2304 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 768 702038016 4194304 < size <= 16777216 0 0 16777216 < size 7584 1148332810224 ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 2 12. MP_Allreduce 705 128. MP_Alltoall 310 12920694. MP_ISend 1776 40180424. MP_IRecv 1776 40465030. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 265558. MP_Allreduce 3049 15663. MP_Sync 4 MP_Alltoall 47 46208988. MP_SendRecv 45 115200. MP_ISendRecv 45 115200. MP_Wait 528 MP_ISend 420 924980. MP_IRecv 420 924528. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.042 0.059 130.626 130.628 qs_energies 1 2.0 0.000 0.000 129.866 129.873 ls_scf 1 3.0 0.000 0.000 127.925 127.938 dbcsr_multiply_generic 111 6.7 0.017 0.018 109.407 109.585 ls_scf_main 1 4.0 0.000 0.000 93.442 93.443 multiply_cannon 111 7.7 0.086 0.183 86.779 92.368 multiply_cannon_loop 111 8.7 0.072 0.094 82.385 83.979 mp_waitall_1 5436 11.0 58.103 63.577 58.103 63.577 density_matrix_trs4 2 5.0 0.002 0.003 54.947 55.027 multiply_cannon_metrocomm1 444 9.7 0.002 0.002 42.545 47.917 apply_matrix_preconditioner 6 5.3 0.000 0.000 35.869 35.982 ls_scf_init_scf 1 4.0 0.000 0.000 30.750 30.756 ls_scf_init_matrix_S 1 5.0 0.000 0.000 29.402 29.446 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 27.259 27.264 multiply_cannon_multrec 444 9.7 13.901 16.783 21.006 22.866 make_m2s 222 7.7 0.004 0.005 17.953 20.303 make_images 222 8.7 3.726 4.414 17.892 20.243 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 6.342 14.507 make_images_data 222 9.7 0.003 0.004 10.018 12.339 hybrid_alltoall_any 227 10.6 0.790 3.753 9.863 12.276 dbcsr_mm_accdrv_process 3003 10.4 0.175 0.340 6.802 7.960 dbcsr_mm_accdrv_process_sort 3003 11.4 6.488 7.616 6.488 7.616 multiply_cannon_sync_h2d 444 9.7 6.567 7.521 6.567 7.521 mp_allgather_i34 111 8.7 2.616 7.018 2.616 7.018 arnoldi_extremal 4 6.8 0.000 0.000 5.735 5.742 arnoldi_normal_ev 4 7.8 0.001 0.004 5.735 5.742 build_subspace 16 8.4 0.015 0.020 5.350 5.361 dbcsr_matrix_vector_mult 304 9.0 0.011 0.021 4.123 4.326 multiply_cannon_metrocomm4 333 9.7 0.001 0.002 1.701 4.320 mp_irecv_dv 1241 11.2 1.680 4.281 1.680 4.281 mp_sum_l 807 5.4 2.711 4.263 2.711 4.263 dbcsr_matrix_vector_mult_local 304 10.0 3.662 4.137 3.665 4.139 ls_scf_post 1 4.0 0.000 0.000 3.734 3.741 calculate_norms 792 9.8 3.585 3.699 3.585 3.699 ls_scf_dm_to_ks 2 5.0 0.000 0.000 3.608 3.693 make_images_sizes 222 9.7 0.000 0.000 1.275 3.622 mp_alltoall_i44 222 10.7 1.275 3.622 1.275 3.622 ls_scf_store_result 1 5.0 0.000 0.000 3.521 3.556 dbcsr_multiply_generic_mpsum_f 86 7.8 0.000 0.000 1.828 3.028 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="508", plot="h2o_32_nrep3_ls", label="(8n/2r/6t)", y=130.628000, yerr=0.000000 PlotPoint: name="509", plot="h2o_32_nrep3_ls_mem", label="(8n/2r/6t)", y=3627.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/26/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 23 x 23 x 23 234439235724792 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 234.439236E+12 0.0% 0.0% 100.0% flops max/rank 30.358840E+12 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 9634225188 0.0% 0.0% 100.0% number of processed stacks 339931 0.0% 0.0% 100.0% average stack size 0.0 0.0 28341.7 marketing flops 1.742118E+15 ------------------------------------------------------------------------------- # multiplications 111 max memory usage/rank 8.770449E+09 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 4440 MPI messages size (bytes): total size 770.525954E+09 min size 0.000000E+00 max size 399.069120E+06 average size 173.541888E+06 MPI breakdown and total messages size (bytes): size <= 128 640 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 640 468025344 4194304 < size <= 16777216 0 0 16777216 < size 3160 770057961712 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 1026 284111. MP_Allreduce 3043 21950. MP_Sync 4 MP_Alltoall 47 88727262. MP_SendRecv 42 732600. MP_ISendRecv 42 732600. MP_Wait 267 MP_ISend 180 3337386. MP_IRecv 180 3339494. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.087 0.118 139.716 139.718 qs_energies 1 2.0 0.000 0.000 138.287 138.302 ls_scf 1 3.0 0.000 0.000 135.344 135.359 dbcsr_multiply_generic 111 6.7 0.023 0.027 108.905 109.038 ls_scf_main 1 4.0 0.000 0.000 97.552 97.553 density_matrix_trs4 2 5.0 0.002 0.003 57.068 57.118 multiply_cannon 111 7.7 0.150 0.208 50.080 52.144 multiply_cannon_loop 111 8.7 0.082 0.178 46.552 47.347 apply_matrix_preconditioner 6 5.3 0.000 0.000 36.179 36.418 ls_scf_init_scf 1 4.0 0.000 0.000 34.131 34.132 mp_sum_l 807 5.4 32.549 33.142 32.549 33.142 ls_scf_init_matrix_S 1 5.0 0.000 0.000 32.464 32.486 matrix_sqrt_Newton_Schulz 2 6.5 0.001 0.001 29.646 29.660 mp_waitall_1 4527 11.1 22.254 26.009 22.254 26.009 make_m2s 222 7.7 0.005 0.005 23.941 24.931 make_images 222 8.7 4.581 4.965 23.832 24.823 multiply_cannon_multrec 444 9.7 17.839 18.618 22.485 23.124 hybrid_alltoall_any 227 10.6 1.660 3.633 12.876 15.553 make_images_data 222 9.7 0.003 0.003 13.055 15.505 multiply_cannon_metrocomm3 444 9.7 0.001 0.001 10.611 10.972 multiply_cannon_sync_h2d 444 9.7 8.869 9.062 8.869 9.062 arnoldi_extremal 4 6.8 0.000 0.000 7.239 7.252 arnoldi_normal_ev 4 7.8 0.002 0.009 7.239 7.252 build_subspace 16 8.4 0.026 0.037 6.684 6.691 dbcsr_matrix_vector_mult 304 9.0 0.017 0.032 5.375 5.506 ls_scf_dm_to_ks 2 5.0 0.000 0.000 5.280 5.375 dbcsr_matrix_vector_mult_local 304 10.0 4.961 5.248 4.963 5.251 dbcsr_mm_accdrv_process 1814 10.4 0.207 0.317 4.474 4.595 dbcsr_mm_accdrv_process_sort 1814 11.4 4.176 4.303 4.176 4.303 ls_scf_post 1 4.0 0.000 0.000 3.661 3.675 mp_allgather_i34 111 8.7 1.172 3.602 1.172 3.602 make_images_sizes 222 9.7 0.000 0.000 1.540 3.570 mp_alltoall_i44 222 10.7 1.540 3.569 1.540 3.569 ls_scf_store_result 1 5.0 0.000 0.000 3.415 3.425 calculate_norms 792 9.8 3.218 3.275 3.218 3.275 dbcsr_finalize 304 7.8 0.087 0.123 3.088 3.166 dbcsr_merge_all 275 8.9 0.889 0.918 2.870 2.946 qs_energies_init_hamiltonians 1 3.0 0.001 0.001 2.912 2.912 dbcsr_complete_redistribute 5 7.6 1.436 1.464 2.766 2.874 dbcsr_data_release 12724 10.6 2.338 2.847 2.338 2.847 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="510", plot="h2o_32_nrep3_ls", label="(8n/1r/12t)", y=139.718000, yerr=0.000000 PlotPoint: name="511", plot="h2o_32_nrep3_ls_mem", label="(8n/1r/12t)", y=6862.000000, yerr=0.000000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ~~~~~~~~~ RESULT ~~~~~~~~~ RESULT file: /scratch/snx3000/mkrack/rt/../rt/CRAY-XC50-gnu/e19d499b6491daad1212c568ee67f1490bf079c2_performance_tests/27/result.log @@@@@@@@@@ Run number: 1 @@@@@@@@@@ ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 32 x 32 x 32 7009386627072 0.0% 0.0% 100.0% flops 9 x 9 x 32 7335108845568 0.0% 0.0% 100.0% flops 9 x 22 x 32 9866241589248 0.0% 0.0% 100.0% flops 22 x 9 x 32 9884108906496 0.0% 0.0% 100.0% flops 22 x 22 x 32 13354440523776 0.0% 0.0% 100.0% flops 32 x 32 x 9 20607185977344 0.0% 0.0% 100.0% flops 32 x 32 x 22 25186560638976 0.0% 0.0% 100.0% flops 9 x 32 x 32 28458319085568 0.0% 0.0% 100.0% flops 22 x 32 x 32 34782389993472 0.0% 0.0% 100.0% flops 9 x 32 x 9 42881542373376 0.0% 0.0% 100.0% flops 22 x 32 x 9 55680402235392 0.0% 0.0% 100.0% flops 9 x 32 x 22 55680402235392 0.0% 0.0% 100.0% flops 22 x 32 x 22 72328573419520 0.0% 0.0% 100.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 383.054662E+12 0.0% 0.0% 100.0% flops max/rank 733.641090E+09 0.0% 0.0% 100.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 26899403712 0.0% 0.0% 100.0% number of processed stacks 118860288 0.0% 0.0% 100.0% average stack size 0.0 0.0 226.3 marketing flops 780.439111E+12 ------------------------------------------------------------------------------- # multiplications 1445 max memory usage/rank 586.051584E+06 # max total images/rank 3 # max 3D layers 1 # MPI messages exchanged 102097920 MPI messages size (bytes): total size 37.227590E+12 min size 0.000000E+00 max size 4.551360E+06 average size 364.626312E+03 MPI breakdown and total messages size (bytes): size <= 128 731472 0 128 < size <= 8192 11922720 97670922240 8192 < size <= 32768 24718992 614677610496 32768 < size <= 131072 20000256 1970081366016 131072 < size <= 4194304 42515668 24886801223040 4194304 < size <= 16777216 2208812 9656099886720 16777216 < size 0 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 4 MP_Bcast 4640 76559. MP_Allreduce 13152 2094. MP_Sync 1064 MP_Alltoall 2588 615704492. MP_SendRecv 168740 11136. MP_ISendRecv 92040 11136. MP_Wait 102830 MP_comm_split 40 MP_ISend 26090 85106. MP_IRecv 37890 59644. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.059 0.130 281.860 281.864 qs_mol_dyn_low 1 2.0 0.004 0.018 280.605 280.625 qs_forces 5 3.8 0.007 0.062 280.445 280.449 qs_energies 5 4.8 0.002 0.047 276.880 276.927 scf_env_do_scf 5 5.8 0.001 0.026 261.161 261.165 scf_env_do_scf_inner_loop 105 6.6 0.003 0.017 230.774 230.787 qs_scf_new_mos 105 7.6 0.000 0.001 181.049 181.198 qs_scf_loop_do_ot 105 8.6 0.001 0.001 181.048 181.197 ot_scf_mini 105 9.6 0.003 0.004 171.266 171.403 dbcsr_multiply_generic 1445 12.2 0.125 0.133 165.014 165.552 multiply_cannon 1445 13.2 0.276 0.290 144.721 146.808 multiply_cannon_loop 1445 14.2 2.353 2.488 142.512 143.875 velocity_verlet 4 3.0 0.008 0.029 114.835 114.838 ot_mini 105 10.6 0.001 0.015 92.137 92.260 mp_waitall_1 488190 16.1 67.842 74.374 67.842 74.374 qs_ot_get_derivative 55 11.6 0.001 0.001 70.402 70.544 multiply_cannon_metrocomm3 69360 15.2 0.192 0.203 42.638 63.796 qs_ot_get_p 112 10.4 0.001 0.001 49.111 49.393 multiply_cannon_multrec 69360 15.2 31.760 37.183 39.552 44.473 qs_ot_get_derivative_diag 18 12.0 0.000 0.001 42.125 42.183 multiply_cannon_metrocomm1 69360 15.2 0.092 0.098 18.173 37.992 qs_ot_p2m_diag 40 11.0 0.020 0.031 37.375 37.446 multiply_cannon_sync_h2d 69360 15.2 30.660 34.766 30.660 34.766 rebuild_ks_matrix 110 8.4 0.000 0.000 33.952 34.169 qs_ks_build_kohn_sham_matrix 110 9.4 0.011 0.017 33.951 34.169 cp_dbcsr_syevd 40 12.0 0.002 0.002 34.023 34.025 qs_ks_update_qs_env 112 7.6 0.001 0.001 31.070 31.281 init_scf_loop 7 6.6 0.000 0.003 30.341 30.345 cp_fm_syevd 40 13.0 0.000 0.000 27.600 27.748 prepare_preconditioner 7 7.6 0.000 0.000 24.858 24.890 make_preconditioner 7 8.6 0.000 0.002 24.858 24.890 apply_preconditioner_dbcsr 62 12.6 0.000 0.000 23.082 23.354 apply_single 62 13.6 0.000 0.000 23.082 23.354 qs_rho_update_rho_low 110 7.6 0.001 0.013 22.940 23.270 calculate_rho_elec 110 8.6 0.030 0.060 22.939 23.270 cp_fm_redistribute_end 40 14.0 11.227 22.377 11.234 22.386 cp_fm_syevd_base 40 14.0 11.135 22.286 11.135 22.286 ot_new_cg_direction 55 11.6 0.001 0.018 21.049 21.050 rs_pw_transfer 690 11.5 0.011 0.013 18.609 20.010 density_rs2pw 110 9.6 0.005 0.012 16.710 17.945 make_full_inverse_cholesky 7 9.6 0.000 0.000 16.878 16.943 pw_transfer 1645 12.4 0.078 0.099 14.724 15.212 fft_wrap_pw1pw2 1425 13.5 0.011 0.014 14.587 15.078 qs_ot_get_orbitals 105 10.6 0.001 0.001 14.763 14.898 qs_ot_get_derivative_taylor 37 12.8 0.001 0.001 13.931 14.017 fft_wrap_pw1pw2_240 915 15.0 0.409 0.454 12.799 13.124 init_scf_run 5 5.8 0.000 0.001 12.786 12.787 scf_env_initial_rho_setup 5 6.8 0.002 0.018 12.786 12.787 mp_sum_l 4684 12.4 11.997 12.770 11.997 12.770 qs_vxc_create 110 10.4 0.002 0.004 12.116 12.146 fft3d_pb 915 16.0 2.302 2.636 11.657 12.025 calculate_dm_sparse 110 9.5 0.000 0.001 11.607 11.766 cp_fm_cholesky_invert 7 10.6 11.627 11.640 11.627 11.640 sum_up_and_integrate 60 10.3 0.028 0.031 11.592 11.607 integrate_v_rspace 60 11.3 0.002 0.003 11.564 11.578 check_diag 80 13.5 8.585 8.869 10.743 10.926 dbcsr_mm_accdrv_process 154766 15.8 3.950 4.131 7.661 8.739 xc_rho_set_and_dset_create 110 12.4 0.084 0.105 8.214 8.495 make_m2s 2890 13.2 0.075 0.083 7.870 8.445 make_images 2890 14.2 0.244 0.261 7.767 8.344 xc_vxc_pw_create 60 11.3 0.042 0.067 8.265 8.296 xc_pw_derive 510 13.4 0.005 0.006 7.697 7.792 mp_alltoall_z22v 2340 17.7 6.811 7.684 6.811 7.684 potential_pw2rs 60 12.3 0.003 0.003 7.551 7.633 make_full_single_inverse 7 9.6 0.001 0.009 7.596 7.628 calculate_first_density_matrix 1 7.0 0.000 0.007 7.436 7.449 rs_pw_transfer_RS2PW_30 110 11.6 1.569 1.659 6.367 7.063 cp_dbcsr_sm_fm_multiply 15 9.3 0.001 0.002 6.904 6.918 acc_transpose_blocks 69360 15.2 0.358 0.380 6.329 6.703 mp_sendrecv_dv 168740 12.6 6.207 6.475 6.207 6.475 cp_dbcsr_sm_fm_multiply_core 15 10.3 0.000 0.000 6.374 6.430 mp_waitany 7680 13.5 4.574 6.049 4.574 6.049 ------------------------------------------------------------------------------- ~ ~ ~ ~ DATA POINTS ~ ~ ~ ~ PlotPoint: name="601", plot="h2o_512_md", label="(64n/12r/1t)", y=281.864000, yerr=0.000000 PlotPoint: name="602", plot="h2o_512_md_mem", label="(64n/12r/1t)", y=558.200000, yerr=1.600000 ~ ~ ~ ~ END DATA POINTS ~ ~ ~ ~~~~~~ END RESULT ~~~~~~~~ ========= END RESULTS =========== CommitSHA: e19d499b6491daad1212c568ee67f1490bf079c2 Summary: empty Status: OK